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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:30 UTC

Update Date

2022-03-07 02:49:12 UTC

HMDB ID

HMDB0001984

Secondary Accession Numbers

HMDB0015347
HMDB01984
HMDB15347

Metabolite Identification

Common Name

Finasteride

Description

Finasteride is only found in individuals that have used or taken this drug. Finasteride is an androgen antagonist. It is an orally active testosterone 5-alpha-reductase inhibitor. Finasteride is one of the currently available pharmacologic treatment modalities with proven efficacy for treatment of androgenetic alopecia. The mechanism of action has not been fully determined, but finasteride has shown to decrease scalp DHT concentration to the levels found in hairy scalp, reduce serum DHT, increase hair regrowth, and slow hair loss. Androgenetic alopecia (AGA), or male pattern hair loss, affects approximately 50% of the male population. AGA is an androgen-related condition in genetically predisposed individuals. There is no treatment to completely reverse AGA in advanced stages, but with medical treatment (e.g. finasteride), the progression can be arrested and partly reversed in the majority of patients who have mild to moderate AGA. Finasteride is also used as a surgical alternative for treatment of benign prostatic hyperplasia (PubChem). The mechanism of action of finasteride is based on its preferential inhibition of type II 5alpha-reductase through the formation of a stable complex with the enzyme. Inhibition of type II 5alpha-reductase blocks the peripheral conversion of testosterone to DHT (resulting in significant decreases in serum and tissue DHT concentrations), minimal to moderate increase in serum testosterone concentrations, and substantial increases in prostatic testosterone concentrations. As DHT appears to be the principal androgen responsible for stimulation of prostatic growth, a decrease in DHT concentrations will result in a decrease in prostatic volume (approximately 20-30% after 6-24 months of continued therapy). Finasteride may increase the sensitivity of prostate specific antigen to detect prostate cancer. At present, finasteride remains the only intervention shown in long-term prospective phase III clinical trials to reduce the incidence of prostate cancer (PMID: 18044109 , 17543725 , 17414641 , 17415094 , 17394699 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652301221823162D          

 31 34  0  0  0  0            999 V2000
10000.694810001.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558210000.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4165 9998.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5582 9997.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2706 9998.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.983210000.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6948 9998.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.967510000.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.697910000.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6979 9999.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4825 9999.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.482510000.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.737410001.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.543610001.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.096810001.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.904910001.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.268610000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484010000.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.184210002.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5568 9999.3793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5568 9998.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2713 9998.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9858 9998.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8457 9999.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1312 9999.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1312 9998.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8457 9998.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.983410001.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.268910000.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2689 9999.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9834 9999.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
 12  9  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26  3  2  0  0  0  0
 24 20  1  0  0  0  0
 27 21  1  0  0  0  0
 21  4  1  6  0  0  0
 20  2  1  1  0  0  0
 30 20  1  0  0  0  0
 23 31  1  0  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
 28  9  1  0  0  0  0
 31 10  1  0  0  0  0
 10  7  1  6  0  0  0
  9  1  1  1  0  0  0
M  END

HMDB0001984
     RDKit          3D
Finasteride
 63 66  0  0  0  0  0  0  0  0999 V2000
    5.4193    1.2246    1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.4338    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    0.9378   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.0290    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.5887   -0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.2356    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2450    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.3994   -0.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8063   -0.3780   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.7787   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.0658   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7560   -0.6040   -0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6349   -0.4039   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.4492   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    0.4836   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8341    0.6829   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642    1.3424    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    1.9498    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    1.2722    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.6282    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.0533    0.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0232   -1.5270    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.2362    0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3794    0.2065    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.6504    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.1723   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8063   -1.5769    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.6579    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.2788    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    2.2566    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.1495   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    1.1534    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.7989   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -1.0965    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -1.7229    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -1.1757    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.9842   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.4850   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2434   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -1.2811   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.4246   -3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -1.8745   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.9955   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6851   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.2348   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.5524   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -1.4543   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -0.0150   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    1.4636   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3627   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    1.7581    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.6230    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.5979    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.1746   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.8926    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.2935   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.7509    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.9884    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.4799    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.7273    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.6432    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.9097    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.3078    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END


  Mrv1652301221823162D          

 31 34  0  0  0  0            999 V2000
10000.694810001.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558210000.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4165 9998.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5582 9997.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2706 9998.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.983210000.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6948 9998.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.967510000.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.697910000.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6979 9999.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4825 9999.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.482510000.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.737410001.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.543610001.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.096810001.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.904910001.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.268610000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484010000.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.184210002.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5568 9999.3793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5568 9998.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2713 9998.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9858 9998.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8457 9999.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1312 9999.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1312 9998.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8457 9998.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.983410001.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.268910000.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2689 9999.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9834 9999.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
 12  9  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26  3  2  0  0  0  0
 24 20  1  0  0  0  0
 27 21  1  0  0  0  0
 21  4  1  6  0  0  0
 20  2  1  1  0  0  0
 30 20  1  0  0  0  0
 23 31  1  0  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
 28  9  1  0  0  0  0
 31 10  1  0  0  0  0
 10  7  1  6  0  0  0
  9  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001984

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

> <INCHI_KEY>
DBEPLOCGEIEOCV-WSBQPABSSA-N

> <FORMULA>
C23H36N2O2

> <MOLECULAR_WEIGHT>
372.5441

> <EXACT_MASS>
372.277678406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96406592965039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.073512022666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.909772548516713

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525358357103858

> <JCHEM_PKA_STRONGEST_BASIC>
0.32840724851393277

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
108.196

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001984
     RDKit          3D
Finasteride
 63 66  0  0  0  0  0  0  0  0999 V2000
    5.4193    1.2246    1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.4338    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    0.9378   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.0290    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.5887   -0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.2356    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2450    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.3994   -0.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8063   -0.3780   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.7787   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.0658   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7560   -0.6040   -0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6349   -0.4039   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.4492   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    0.4836   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8341    0.6829   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642    1.3424    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    1.9498    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    1.2722    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.6282    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.0533    0.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0232   -1.5270    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.2362    0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3794    0.2065    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.6504    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.1723   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8063   -1.5769    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.6579    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.2788    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    2.2566    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.1495   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    1.1534    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.7989   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -1.0965    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -1.7229    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -1.1757    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.9842   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.4850   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2434   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -1.2811   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.4246   -3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -1.8745   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.9955   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6851   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.2348   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.5524   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -1.4543   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -0.0150   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    1.4636   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3627   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    1.7581    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.6230    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.5979    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.1746   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.8926    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.2935   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.7509    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.9884    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.4799    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.7273    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.6432    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.9097    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.3078    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END

HEADER    PROTEIN                                 22-JAN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-18         0                                  
HETATM    1  C   UNK     0    8667.9648669.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.9758667.053   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8659.9778663.194   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9758662.422   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8665.3058664.750   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6358667.053   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8667.9648664.750   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8670.3398667.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.9698667.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.9698666.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8669.4348665.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.4348668.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.9108669.775   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8671.4158670.096   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8672.4478668.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8673.9568669.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.7688667.446   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8671.3038667.922   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8668.8778670.920   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8663.9738665.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8663.9738663.968   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8665.3068663.198   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.6408663.968   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8662.6458666.278   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8661.3128665.508   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8661.3128663.968   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8662.6458663.198   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0    8666.6368668.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8665.3028667.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8665.3028666.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8666.6368665.525   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   26                                                            
CONECT    4   21                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   10                                                            
CONECT    8   11   12                                                       
CONECT    9   10   12   28    1                                             
CONECT   10    9   11   31    7                                             
CONECT   11    8   10                                                       
CONECT   12   13    8    9                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13                                                            
CONECT   20   21   24    2   30                                             
CONECT   21   20   22   27    4                                             
CONECT   22   21   23                                                       
CONECT   23   22   31                                                       
CONECT   24   25   20                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27    3                                                  
CONECT   27   26   21                                                       
CONECT   28   29    9                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   20    5                                             
CONECT   31   30   23    6   10                                             
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0001984
HETATM    1  C1  UNL     1       5.419   1.225   1.768  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.469   0.434   0.475  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.653   0.938  -0.305  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.677  -1.029   0.889  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.282   0.589  -0.306  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.983   0.236   0.137  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.874  -0.245   1.295  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.778   0.399  -0.674  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.806  -0.378  -1.973  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.360  -0.779  -2.254  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.412  -0.066  -1.208  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.756  -0.604  -0.896  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.635  -0.404  -2.085  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.102  -0.449  -1.828  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.440   0.484  -0.707  1.00  0.00           C  
HETATM   16  N2  UNL     1      -5.834   0.683  -0.509  1.00  0.00           N  
HETATM   17  C14 UNL     1      -6.264   1.342   0.677  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.364   1.950   0.743  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.342   1.272   1.828  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.185   0.628   1.742  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.719  -0.053   0.539  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.023  -1.527   0.716  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.275   0.236   0.284  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.379   0.207   1.465  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.026   0.650   1.107  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.541  -0.172  -0.007  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.806  -1.577   0.394  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.848   0.658   2.510  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.476   1.279   2.149  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.084   2.257   1.618  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.046   0.150  -1.012  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.502   1.153   0.380  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.403   1.799  -0.951  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.738  -1.096   1.230  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.441  -1.723   0.069  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.052  -1.176   1.792  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.353   0.984  -1.266  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.531   1.485  -0.867  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.187   0.243  -2.816  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.432  -1.281  -1.796  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.060  -0.425  -3.279  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.233  -1.874  -2.263  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.475   0.995  -1.452  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.753  -1.685  -0.652  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.399  -1.235  -2.813  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.404   0.552  -2.632  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.530  -1.454  -1.733  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.595  -0.015  -2.748  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.936   1.464  -0.946  1.00  0.00           H  
HETATM   50  H23 UNL     1      -6.541   0.363  -1.199  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.642   1.758   2.728  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.592   0.623   2.638  1.00  0.00           H  
HETATM   53  H26 UNL     1      -5.143  -1.598   0.774  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.627  -2.175  -0.061  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.661  -1.893   1.697  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.239   1.294  -0.119  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.392  -0.751   2.003  1.00  0.00           H  
HETATM   58  H31 UNL     1      -1.738   0.988   2.177  1.00  0.00           H  
HETATM   59  H32 UNL     1       0.654   0.480   2.010  1.00  0.00           H  
HETATM   60  H33 UNL     1      -0.022   1.727   0.849  1.00  0.00           H  
HETATM   61  H34 UNL     1       0.860  -1.643   1.520  1.00  0.00           H  
HETATM   62  H35 UNL     1       1.815  -1.910   0.043  1.00  0.00           H  
HETATM   63  H36 UNL     1       0.033  -2.308   0.102  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    5
CONECT    3   31   32   33
CONECT    4   34   35   36
CONECT    5    6   37
CONECT    6    7    7    8
CONECT    8    9   26   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   26   43
CONECT   12   13   23   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   21   49
CONECT   16   17   50
CONECT   17   18   18   19
CONECT   19   20   20   51
CONECT   20   21   52
CONECT   21   22   23
CONECT   22   53   54   55
CONECT   23   24   56
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   27
CONECT   27   61   62   63
END

HMDB0001984
     RDKit          3D
Finasteride
 63 66  0  0  0  0  0  0  0  0999 V2000
    5.4193    1.2246    1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    0.4338    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    0.9378   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.0290    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.5887   -0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.2356    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.2450    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.3994   -0.6736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8063   -0.3780   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.7787   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.0658   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7560   -0.6040   -0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6349   -0.4039   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -0.4492   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    0.4836   -0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8341    0.6829   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642    1.3424    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    1.9498    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419    1.2722    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.6282    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.0533    0.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0232   -1.5270    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.2362    0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3794    0.2065    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.6504    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.1723   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8063   -1.5769    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.6579    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.2788    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    2.2566    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.1495   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    1.1534    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.7989   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -1.0965    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -1.7229    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -1.1757    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.9842   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    1.4850   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2434   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -1.2811   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.4246   -3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -1.8745   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.9955   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.6851   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -1.2348   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.5524   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -1.4543   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -0.0150   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    1.4636   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3627   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    1.7581    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.6230    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.5979    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.1746   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.8926    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.2935   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.7509    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.9884    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.4799    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.7273    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.6432    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.9097    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.3078    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide	ChEBI
Finasterida	ChEBI
Finasteridum	ChEBI
Propecia	Kegg
Proscar	Kegg
(5a,17b)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide	Generator
(5Α,17β)-(1,1-dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide	Generator
Chibro-proscar	HMDB
Finastid	HMDB
Finpecia	HMDB
Prostide	HMDB
Chibro proscar	HMDB
Eucoprost	HMDB
Merck brand 1 OF finasteride	HMDB
Merck brand 2 OF finasteride	HMDB
Cahill may roberts brand OF finasteride	HMDB
Lipha brand OF finasteride	HMDB
Merck frosst brand 1 OF finasteride	HMDB
Frosst iberica brand OF finasteride	HMDB
MSD Chibropharm brand OF finasteride	HMDB
Merck sharp and dohme brand 1 OF finasteride	HMDB
Propeshia	HMDB
MSD Brand OF finasteride	HMDB
Merck frosst brand 2 OF finasteride	HMDB
Merck sharp and dhome brand 2 OF finasteride	HMDB

Chemical Formula

C₂₃H₃₆N₂O₂

Average Molecular Weight

372.5441

Monoisotopic Molecular Weight

372.277678406

IUPAC Name

(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

Traditional Name

(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

CAS Registry Number

98319-26-7

SMILES

[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

InChI Key

DBEPLOCGEIEOCV-WSBQPABSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

20-hydroxysteroid
Androgen-skeleton
3-hydroxysteroid
Hydroxysteroid
4-azasteroid
Azasteroid
Cyclic carboximidic acid
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:5062 )
aza-steroid (CHEBI:5062 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0001984)
Membrane (HMDB: HMDB0001984)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 - 254 °C	Not Available
Boiling Point	576.61 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.002 g/L	Not Available
LogP	3.03	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	200.011	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001177

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.2 m³·mol⁻¹	ChemAxon
Polarizability	43.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.256	31661259
DarkChem	[M-H]-	183.46	31661259
AllCCS	[M+H]+	194.196	32859911
AllCCS	[M-H]-	196.911	32859911
DeepCCS	[M-2H]-	225.908	30932474
DeepCCS	[M+Na]+	201.1	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Finasteride	[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	3796.9	Standard polar	33892256
Finasteride	[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	2830.3	Standard non polar	33892256
Finasteride	[H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C	3405.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Finasteride,1TMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C	3182.3	Semi standard non polar	33892256
Finasteride,1TMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C	3157.4	Standard non polar	33892256
Finasteride,1TMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C	3696.8	Standard polar	33892256
Finasteride,1TMS,isomer #2	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	3033.8	Semi standard non polar	33892256
Finasteride,1TMS,isomer #2	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	3159.4	Standard non polar	33892256
Finasteride,1TMS,isomer #2	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	3511.9	Standard polar	33892256
Finasteride,2TMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C	3041.4	Semi standard non polar	33892256
Finasteride,2TMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C	3208.9	Standard non polar	33892256
Finasteride,2TMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C	3500.7	Standard polar	33892256
Finasteride,1TBDMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C(C)(C)C	3412.9	Semi standard non polar	33892256
Finasteride,1TBDMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C(C)(C)C	3403.5	Standard non polar	33892256
Finasteride,1TBDMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C(C)(C)C	3797.9	Standard polar	33892256
Finasteride,1TBDMS,isomer #2	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	3232.4	Semi standard non polar	33892256
Finasteride,1TBDMS,isomer #2	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	3394.5	Standard non polar	33892256
Finasteride,1TBDMS,isomer #2	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	3617.4	Standard polar	33892256
Finasteride,2TBDMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C(C)(C)C	3494.3	Semi standard non polar	33892256
Finasteride,2TBDMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C(C)(C)C	3647.9	Standard non polar	33892256
Finasteride,2TBDMS,isomer #1	CC(C)(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N([Si](C)(C)C(C)(C)C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[Si](C)(C)C(C)(C)C	3655.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Finasteride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1579000000-3a73a92e1d34b87c3e4c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Finasteride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride LC-ESI-qTof , Positive-QTOF	splash10-0a4i-5910000000-7dd7b7fbb29b6ae08f4c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride LC-ESI-ITFT , positive-QTOF	splash10-0ab9-1319000000-9f18f09bea4e9168f1df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride LC-ESI-ITFT , positive-QTOF	splash10-0002-5900000000-3ad6a0d10c51f9892144	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0119000000-f683db304300c01e907a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0129000000-a097bfd2187d4d4c97c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride , positive-QTOF	splash10-00xr-0119000000-43c6646bf19d62255966	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride , positive-QTOF	splash10-01b9-2539000000-c47506144391db372c4b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride LC-ESI-QFT , positive-QTOF	splash10-014i-0900000000-a55cf309ee5a976c5e45	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 90V, Positive-QTOF	splash10-0aou-9400000000-e2d92afbb0c688a7c65f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 50V, Positive-QTOF	splash10-0a4i-0936000000-473b441c435f8a167da5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 40V, Positive-QTOF	splash10-05fr-0109000000-a6753fafb9b44a98b5ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 75V, Positive-QTOF	splash10-0aor-9500000000-2323be14f82809784cbb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 15V, Positive-QTOF	splash10-00di-0009000000-5429921102770ed801ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 30V, Positive-QTOF	splash10-00di-0009000000-42255449abab8a1efb5b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 30V, Positive-QTOF	splash10-00di-0009000000-5f84c9991fe026c30104	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 20V, Positive-QTOF	splash10-00di-0009000000-832f340612f54390180c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 35V, Positive-QTOF	splash10-00di-0009000000-acfb1d6450dbdd3c37ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 10V, Positive-QTOF	splash10-00di-0009000000-47e745329afb05408179	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Finasteride 55V, Positive-QTOF	splash10-0ab9-0219000000-040ec285d4c909fdf035	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finasteride 10V, Positive-QTOF	splash10-00di-0009000000-a6be7718311b4f11aad5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finasteride 20V, Positive-QTOF	splash10-0zmi-0439000000-e0a2fad4c18c6da72e1c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finasteride 40V, Positive-QTOF	splash10-0uej-3790000000-df2f90aa3664e0df8776	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finasteride 10V, Negative-QTOF	splash10-00di-0009000000-be3980c97e5b8f8767a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finasteride 20V, Negative-QTOF	splash10-00di-3029000000-5489b391a47dec8eb0f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finasteride 40V, Negative-QTOF	splash10-00dl-9131000000-a1b8897126899f67f5fb	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01216

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022782

KNApSAcK ID

Not Available

Chemspider ID

51714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Finasteride

METLIN ID

Not Available

PubChem Compound

57363

PDB ID

Not Available

ChEBI ID

5062

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1561311

References

Synthesis Reference

Peng, Dongming; Huang, Kelong; Liu, Yanfei. Improved synthesis of finasteride. Zhongguo Yaowu Huaxue Zazhi (2005), 15(5), 288-290.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Smith AB, Carson CC: Finasteride in the treatment of patients with benign prostatic hyperplasia: a review. Ther Clin Risk Manag. 2009 Jun;5(3):535-45. Epub 2009 Jul 12. [PubMed:19707263 ]
Suzuki R, Satoh H, Ohtani H, Hori S, Sawada Y: Saturable binding of finasteride to steroid 5alpha-reductase as determinant of nonlinear pharmacokinetics. Drug Metab Pharmacokinet. 2010;25(2):208-13. [PubMed:20460827 ]
Trueb RM: Pharmacologic interventions in aging hair. Clin Interv Aging. 2006;1(2):121-9. [PubMed:18044109 ]
Otberg N, Finner AM, Shapiro J: Androgenetic alopecia. Endocrinol Metab Clin North Am. 2007 Jun;36(2):379-98. [PubMed:17543725 ]
Lin AM, Small EJ: Prostate cancer update: 2006. Curr Opin Oncol. 2007 May;19(3):229-33. [PubMed:17414641 ]
Dunn BK, Ford LG: Hormonal interventions to prevent hormonal cancers: breast and prostate cancers. Eur J Cancer Prev. 2007 Jun;16(3):232-42. [PubMed:17415094 ]
Thorpe JF, Jain S, Marczylo TH, Gescher AJ, Steward WP, Mellon JK: A review of phase III clinical trials of prostate cancer chemoprevention. Ann R Coll Surg Engl. 2007 Apr;89(3):207-11. [PubMed:17394699 ]

Enzymes

Enzyme Details

1. 3-oxo-5-alpha-steroid 4-dehydrogenase 1

General function:: Involved in 3-oxo-5-alpha-steroid 4-dehydrogenase activity
Specific function:: Converts testosterone into 5-alpha-dihydrotestosterone and progesterone or corticosterone into their corresponding 5-alpha-3-oxosteroids. It plays a central role in sexual differentiation and androgen physiology.
Gene Name:: SRD5A1
Uniprot ID:: P18405
Molecular weight:: 29458.18

Enzyme Details

2. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

3. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

Enzyme Details

4. Androgen receptor

General function:: Involved in DNA binding
Specific function:: Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3
Gene Name:: AR
Uniprot ID:: P10275
Molecular weight:: 98987.9

Showing metabocard for Finasteride (HMDB0001984)

MOL for HMDB0001984 (Finasteride)

3D MOL for HMDB0001984 (Finasteride)

3D SDF for HMDB0001984 (Finasteride)

3D-SDF for HMDB0001984 (Finasteride)

PDB for HMDB0001984 (Finasteride)

3D PDB for HMDB0001984 (Finasteride)

SMILES for HMDB0001984 (Finasteride)

INCHI for HMDB0001984 (Finasteride)

Structure for HMDB0001984 (Finasteride)

3D Structure for HMDB0001984 (Finasteride)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes