Hmdb loader

Showing metabocard for Flurazepam (HMDB0014828)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (22)transporters (1) Show 23 proteinsXML
enzymes (22)transporters (1) Show 23 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:45 UTC
HMDB IDHMDB0014828
Secondary Accession Numbers
  • HMDB14828
Metabolite Identification
Common NameFlurazepam
DescriptionFlurazepam, also known as insumin or ro 5-6901, belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Flurazepam is a drug which is used for short-term and intermittent use in patients with recurring insomnia and poor sleeping habits. Flurazepam is a very strong basic compound (based on its pKa). Flurazepam is a potentially toxic compound.
Structure
Data?1582753224
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014828 (Flurazepam)

690
  Mrv0541 02231214562D          

 27 29  0  0  0  0            999 V2000
    5.2302   -2.7288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    0.3999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
Download

3D MOL for HMDB0014828 (Flurazepam)

HMDB0014828
     RDKit          3D
Flurazepam
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4437    2.3518   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    0.9562    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.0020   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.3450   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -1.8254   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4676   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.4213   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.1165   -0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    1.0034   -1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.8460   -3.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    2.0540   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.3878   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.4603   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.0299   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    0.6798   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    0.2692   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -0.9178   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864   -1.6308   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.1878   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -2.0521    0.5119 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.0192    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.2222    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.7086    2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -1.0191    4.1068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.9631    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.7207    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.2329    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    3.0590    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    2.5053   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.6931    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    0.8683    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    0.7983   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.4005    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -2.1011   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -1.3343   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.9061   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284   -1.5977   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    1.4412   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.8807    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -0.3963   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.4877   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5902   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.7591   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    1.6242   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    0.8137   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -1.3132   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.5727    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.0185    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.3482    3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.9307    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27  8  1  0
 19 14  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
M  END
Download

3D SDF for HMDB0014828 (Flurazepam)

690
  Mrv0541 02231214562D          

 27 29  0  0  0  0            999 V2000
    5.2302   -2.7288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    0.3999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014828

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

> <INCHI_KEY>
SAADBVWGJQAEFS-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFN3O

> <MOLECULAR_WEIGHT>
387.878

> <EXACT_MASS>
387.151368285

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.220640768421966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.951048935333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.71035223145298

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
107.54460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurazepam

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014828 (Flurazepam)

HMDB0014828
     RDKit          3D
Flurazepam
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4437    2.3518   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    0.9562    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.0020   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.3450   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -1.8254   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4676   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.4213   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.1165   -0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    1.0034   -1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.8460   -3.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    2.0540   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.3878   -1.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.4603   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.0299   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    0.6798   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    0.2692   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -0.9178   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864   -1.6308   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.1878   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -2.0521    0.5119 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.0192    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.2222    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.7086    2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -1.0191    4.1068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.9631    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.7207    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.2329    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    3.0590    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    2.5053   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.6931    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    0.8683    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    0.7983   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.4005    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -2.1011   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -1.3343   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.9061   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284   -1.5977   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    1.4412   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.8807    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -0.3963   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.4877   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5902   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.7591   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    1.6242   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    0.8137   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -1.3132   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.5727    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.0185    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.3482    3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.9307    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27  8  1  0
 19 14  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
M  END
Download

PDB for HMDB0014828 (Flurazepam)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 690                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       9.763  -5.094   0.000  0.00  0.00          Cl+0
HETATM    2  F   UNK     0      15.071   0.746   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       9.378   3.714   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.086   1.123   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.629   3.280   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      12.546   1.123   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.584   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.130   2.937   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.428  -0.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.581   2.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.175   4.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.816  -1.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.046   2.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.204  -0.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.586   2.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.089  -1.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.960  -2.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080   2.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.674   5.094   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.408  -1.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.197  -2.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.642  -3.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.841  -0.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.178  -2.862   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.045  -1.737   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.382  -3.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.816  -3.259   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   13                                                            
CONECT    4    7    9   13                                                  
CONECT    5    8   10   11                                                  
CONECT    6   14   15                                                       
CONECT    7    4    8                                                       
CONECT    8    5    7                                                       
CONECT    9    4   12   16                                                  
CONECT   10    5   18                                                       
CONECT   11    5   19                                                       
CONECT   12    9   14   17                                                  
CONECT   13    3    4   15                                                  
CONECT   14    6   12   20                                                  
CONECT   15    6   13                                                       
CONECT   16    9   21                                                       
CONECT   17   12   22                                                       
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   14   23   24                                                  
CONECT   21   16   22                                                       
CONECT   22    1   17   21                                                  
CONECT   23    2   20   25                                                  
CONECT   24   20   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
Download

3D PDB for HMDB0014828 (Flurazepam)

COMPND    HMDB0014828
HETATM    1  C1  UNL     1      -4.444   2.352  -0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.824   0.956   0.177  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.950   0.002  -0.429  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.226  -1.345  -0.120  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.550  -1.825  -0.734  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.621   0.468  -0.401  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.567  -0.421  -0.991  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.238   0.117  -0.894  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.219   1.003  -1.948  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.366   0.846  -3.028  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.307   2.054  -1.822  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.580   1.388  -1.559  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.889   0.460  -0.689  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.254  -0.030  -0.661  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.225   0.680  -1.414  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.507   0.269  -1.595  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.910  -0.918  -1.014  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.986  -1.631  -0.278  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.689  -1.188  -0.114  1.00  0.00           C  
HETATM   20  F1  UNL     1       3.868  -2.052   0.512  1.00  0.00           F  
HETATM   21  C16 UNL     1       1.965   0.019   0.341  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.588  -0.222   1.548  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.837  -0.709   2.581  1.00  0.00           C  
HETATM   24 CL1  UNL     1       2.633  -1.019   4.107  1.00  0.00          CL  
HETATM   25  C19 UNL     1       0.479  -0.963   2.457  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.167  -0.721   1.250  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.593  -0.233   0.229  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.230   3.059   0.214  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.424   2.505  -1.289  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.507   2.693   0.311  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.687   0.868   1.291  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.900   0.798  -0.076  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.413  -1.400   0.995  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.487  -2.101  -0.352  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.420  -1.334  -0.255  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.629  -2.906  -0.520  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.528  -1.598  -1.822  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.655   1.441  -1.041  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.339   0.881   0.575  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.781  -0.396  -2.108  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.645  -1.488  -0.778  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.393   2.590  -2.762  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.023   2.759  -1.023  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.889   1.624  -1.869  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.246   0.814  -2.170  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.903  -1.313  -1.105  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.319  -2.573   0.178  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.628   0.018   1.669  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.122  -1.348   3.266  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.213  -0.931   1.105  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    6
CONECT    4    5   33   34
CONECT    5   35   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12   42   43
CONECT   12   13   13
CONECT   13   14   21
CONECT   14   15   15   19
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   20
CONECT   21   22   22   27
CONECT   22   23   48
CONECT   23   24   25   25
CONECT   25   26   49
CONECT   26   27   27   50
END
Download

SMILES for HMDB0014828 (Flurazepam)

CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
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INCHI for HMDB0014828 (Flurazepam)

InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FlurazepamumChEBI
InsuminChEBI
Ro 5-6901ChEBI
Flurazepam HCLHMDB
Apo-flurazepamHMDB
DalmadormHMDB
Flurazepam hydrochlorideHMDB
Hydrochloride, flurazepamHMDB
Monohydrochloride, flurazepamHMDB
Allphar brand OF flurazepam monohydrochlorideHMDB
DalmaneHMDB
Dihydrochloride, flurazepamHMDB
DormodorHMDB
mono-Perchlorate, flurazepamHMDB
Dolorgiet brand OF flurazepamHMDB
Flurazepam mono perchlorateHMDB
Flurazepam monohydrochlorideHMDB
Apo flurazepamHMDB
Apotex brand OF flurazepam monohydrochlorideHMDB
Flurazepam dihydrochlorideHMDB
Flurazepam mono-perchlorateHMDB
ICN brand OF flurazepam monohydrochlorideHMDB
StaurodormHMDB
Chemical FormulaC21H23ClFN3O
Average Molecular Weight387.878
Monoisotopic Molecular Weight387.151368285
IUPAC Name7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
Traditional Nameflurazepam
CAS Registry Number17617-23-1
SMILES
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
InChI Identifier
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChI KeySAADBVWGJQAEFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodiazepines
Sub Class1,4-benzodiazepines
Direct Parent1,4-benzodiazepines
Alternative Parents
Substituents
  • 1,4-benzodiazepine
  • Alpha-amino acid or derivatives
  • Halobenzene
  • Fluorobenzene
  • Aryl chloride
  • Monocyclic benzene moiety
  • Benzenoid
  • Aryl fluoride
  • Aryl halide
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Lactam
  • Carboxamide group
  • Ketimine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Imine
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point79.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.01 g/LNot Available
LogP3.8Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM185.330932474
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.81ALOGPS
logP3.95ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.54 m³·mol⁻¹ChemAxon
Polarizability41.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+192.05430932474
DeepCCS[M-H]-189.62130932474
DeepCCS[M-2H]-223.98830932474
DeepCCS[M+Na]+199.52730932474
AllCCS[M+H]+189.932859911
AllCCS[M+H-H2O]+187.132859911
AllCCS[M+NH4]+192.532859911
AllCCS[M+Na]+193.332859911
AllCCS[M-H]-193.032859911
AllCCS[M+Na-2H]-192.932859911
AllCCS[M+HCOO]-192.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FlurazepamCCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F4076.7Standard polar33892256
FlurazepamCCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F2861.7Standard non polar33892256
FlurazepamCCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F2779.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Flurazepam GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-9025000000-1b62ce2349d2235158ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Flurazepam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Flurazepam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam LC-ESI-QTOF , positive-QTOFsplash10-000i-0009000000-c0e65a54e856d501ed8c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam LC-ESI-QTOF , positive-QTOFsplash10-014r-0009000000-5a2839fdce58179564372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam LC-ESI-QTOF , positive-QTOFsplash10-014i-0009000000-ef2f40465f355c7e04c02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam LC-ESI-QTOF , positive-QTOFsplash10-014i-0049000000-aeef40f08b145e9212fb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam LC-ESI-QTOF , positive-QTOFsplash10-014i-0392000000-706f2398b20890152e432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 35V, Positive-QTOFsplash10-014i-0019000000-836d40a1a33eaeaaa5802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 50V, Positive-QTOFsplash10-014i-0293000000-a92d04cc87b08ceb161f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 50V, Positive-QTOFsplash10-014i-0293000000-9b01e06cd516417f5f402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 50V, Positive-QTOFsplash10-014i-0292000000-f326367febc968ad25222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 50V, Positive-QTOFsplash10-014i-0292000000-8cd3ddd8803bd6f359a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 10V, Positive-QTOFsplash10-000i-0009000000-5945a4f0ce3357b3e5032021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 20V, Positive-QTOFsplash10-014r-0009000000-b3cb3c42e37c875ac9f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 40V, Positive-QTOFsplash10-014i-0039000000-1e5e483d7d97a9c53e2a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 50V, Positive-QTOFsplash10-014i-0292000000-3880af53808065081b742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 30V, Positive-QTOFsplash10-014i-0009000000-548b9f2cbace88e110e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 10V, Positive-QTOFsplash10-000i-0009000000-22a64bb9f4d7b30a7c252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 20V, Positive-QTOFsplash10-014r-0009000000-fa78c3dd0c1c33184b242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 40V, Positive-QTOFsplash10-014i-0039000000-b38e1cf8b25b08bffcd62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Flurazepam 30V, Positive-QTOFsplash10-014i-0009000000-af48919d1fb01be297942021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Flurazepam 10V, Positive-QTOFsplash10-000i-0219000000-1fb97b7ae98d96c451522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Flurazepam 20V, Positive-QTOFsplash10-0gb9-2629000000-7417538c28537c7c1bbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Flurazepam 40V, Positive-QTOFsplash10-0fk9-9530000000-a39c1290a2af1bf3ef3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Flurazepam 10V, Negative-QTOFsplash10-000i-0009000000-74869eabef799c5c2e782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Flurazepam 20V, Negative-QTOFsplash10-000i-3029000000-d75103db384d94c7c5542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Flurazepam 40V, Negative-QTOFsplash10-0kmu-9352000000-ec693fb8979b23ef47742016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00690 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00690 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00690
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFlurazepam
METLIN IDNot Available
PubChem Compound3393
PDB IDNot Available
ChEBI ID5128
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Oelschlager H: [Chemical and pharmacologic aspects of benzodiazepines]. Schweiz Rundsch Med Prax. 1989 Jul 4;78(27-28):766-72. [PubMed:2570451 ]
  2. Rooke KC: The use of flurazepam (dalmane) as a substitute for barbiturates and methaqualone/diphenhydramine (mandrax) in general practice. J Int Med Res. 1976;4(5):355-9. [PubMed:18375 ]
  3. Rickels K: The clinical use of hypnotics: indications for use and the need for a variety of hypnotics. Acta Psychiatr Scand Suppl. 1986;332:132-41. [PubMed:2883820 ]
  4. Olive G, Dreux C: [Pharmacologic bases of use of benzodiazepines in pereinatal medicine]. Arch Fr Pediatr. 1977 Jan;34(1):74-89. [PubMed:851373 ]
  5. Vermeeren A: Residual effects of hypnotics: epidemiology and clinical implications. CNS Drugs. 2004;18(5):297-328. [PubMed:15089115 ]
  6. InChem Data Sheet [Link]

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
References
  1. Capello S, Henderson L, DeGrazia F, Liberato D, Garland W, Town C: The effect of the cytochrome P-450 suicide inactivator, 1-aminobenzotriazole, on the in vivo metabolism and pharmacologic activity of flurazepam. Drug Metab Dispos. 1990 Mar-Apr;18(2):190-6. [PubMed:1971572 ]
  2. Linder CD, Renaud NA, Hutzler JM: Is 1-aminobenzotriazole an appropriate in vitro tool as a nonspecific cytochrome P450 inactivator? Drug Metab Dispos. 2009 Jan;37(1):10-3. doi: 10.1124/dmd.108.024075. Epub 2008 Oct 20. [PubMed:18936109 ]
Enzyme Details
2. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 2A6
General function:
Involved in monooxygenase activity
Specific function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular weight:
56517.005
References
  1. Capello S, Henderson L, DeGrazia F, Liberato D, Garland W, Town C: The effect of the cytochrome P-450 suicide inactivator, 1-aminobenzotriazole, on the in vivo metabolism and pharmacologic activity of flurazepam. Drug Metab Dispos. 1990 Mar-Apr;18(2):190-6. [PubMed:1971572 ]
  2. Linder CD, Renaud NA, Hutzler JM: Is 1-aminobenzotriazole an appropriate in vitro tool as a nonspecific cytochrome P450 inactivator? Drug Metab Dispos. 2009 Jan;37(1):10-3. doi: 10.1124/dmd.108.024075. Epub 2008 Oct 20. [PubMed:18936109 ]
Enzyme Details
4. Gamma-aminobutyric acid receptor subunit gamma-2
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRG2
Uniprot ID:
P18507
Molecular weight:
54161.8
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Enzyme Details
5. Gamma-aminobutyric acid receptor subunit alpha-1
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA1
Uniprot ID:
P14867
Molecular weight:
51801.4
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Enzyme Details
6. Gamma-aminobutyric acid receptor subunit alpha-2
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA2
Uniprot ID:
P47869
Molecular weight:
51325.9
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Enzyme Details
7. Gamma-aminobutyric acid receptor subunit alpha-3
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA3
Uniprot ID:
P34903
Molecular weight:
55164.1
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Enzyme Details
8. Gamma-aminobutyric acid receptor subunit alpha-4
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA4
Uniprot ID:
P48169
Molecular weight:
61622.6
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Enzyme Details
9. Gamma-aminobutyric acid receptor subunit alpha-5
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA5
Uniprot ID:
P31644
Molecular weight:
52145.6
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]
Enzyme Details
10. Gamma-aminobutyric acid receptor subunit alpha-6
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA6
Uniprot ID:
Q16445
Molecular weight:
51023.7
References
  1. Mohler H, Fritschy JM, Rudolph U: A new benzodiazepine pharmacology. J Pharmacol Exp Ther. 2002 Jan;300(1):2-8. [PubMed:11752090 ]
  2. Riss J, Cloyd J, Gates J, Collins S: Benzodiazepines in epilepsy: pharmacology and pharmacokinetics. Acta Neurol Scand. 2008 Aug;118(2):69-86. doi: 10.1111/j.1600-0404.2008.01004.x. Epub 2008 Mar 31. [PubMed:18384456 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Mahar Doan KM, Humphreys JE, Webster LO, Wring SA, Shampine LJ, Serabjit-Singh CJ, Adkison KK, Polli JW: Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs. J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37. [PubMed:12438524 ]

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters