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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2023-02-21 17:18:11 UTC

HMDB ID

HMDB0014494

Secondary Accession Numbers

HMDB14494

Metabolite Identification

Common Name

Minoxidil

Description

Minoxidil is only found in individuals that have used or taken this drug. It is a potent direct-acting peripheral vasodilator (vasodilator agents) that reduces peripheral resistance and produces a fall in blood pressure. (From Martindale, The Extra Pharmacopoeia, 30th ed, p371)Minoxidil is thought to promote the survival of human dermal papillary cells (DPCs) or hair cells by activating both extracellular signal-regulated kinase (ERK) and Akt and by preventing cell death by increasing the ratio of BCl^-2/Bax. Minoxidil may stimulate the growth of human hairs by prolonging anagen through these proliferative and anti-apoptotic effects on DPCs. Minoxidil, when used as a vasodilator, acts by opening adenosine triphosphate-sensitive potassium channels in vascular smooth muscle cells. This vasodilation may also improve the viability of hair cells or hair follicles.

Structure

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

HMDB0014494
     RDKit          3D
Minoxidil
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4887   -2.2631   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.0683   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.1373   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.0237    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.0118    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.2299   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.0756    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.0446   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    1.3046   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.2570    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    1.1719    0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.2191    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.4902    0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    0.0964    0.0586 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7845    0.1686    0.0639 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0214   -3.1997   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -2.2864   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -2.0734   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.5955   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -2.0324    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.9440    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -2.0402    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.1851    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.3137   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.1044    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.6506   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    1.5805    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    2.0267   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    3.2475    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    2.6768   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
M  CHG  2  14   1  15  -1
M  END

 
  Mrv0541 02231214372D          
 
 15 16  0  0  0  0            999 V2000
   15.5389  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2531   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5389  -10.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673  -10.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2531   -8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283  -11.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -9.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673   -8.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.9965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8283  -12.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3963   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -11.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2  11   1  15  -1
M  END
> <DATABASE_ID>
HMDB0014494

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

> <INCHI_KEY>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O

> <MOLECULAR_WEIGHT>
209.2483

> <EXACT_MASS>
209.127660127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.926640072836022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3007928796666661

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.777507709994545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.219512895470881

> <JCHEM_PKA_STRONGEST_BASIC>
4.343175123877362

> <JCHEM_POLAR_SURFACE_AREA>
93.63

> <JCHEM_REFRACTIVITY>
60.7351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rogaine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014494
     RDKit          3D
Minoxidil
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4887   -2.2631   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.0683   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.1373   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.0237    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.0118    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.2299   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.0756    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.0446   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    1.3046   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.2570    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    1.1719    0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.2191    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.4902    0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    0.0964    0.0586 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7845    0.1686    0.0639 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0214   -3.1997   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -2.2864   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -2.0734   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.5955   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -2.0324    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.9440    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -2.0402    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.1851    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.3137   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.1044    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.6506   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    1.5805    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    2.0267   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    3.2475    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    2.6768   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
M  CHG  2  14   1  15  -1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      29.006 -18.987   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      30.339 -18.220   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      29.006 -20.527   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      27.679 -18.220   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      31.672 -18.994   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.339 -16.687   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.679 -21.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.340 -18.987   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.005 -18.227   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.672 -15.914   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      26.340 -20.527   0.000  0.00  0.00           N+1
HETATM   12  N   UNK     0      27.679 -22.847   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      25.006 -18.220   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      33.005 -16.687   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.113 -21.467   0.000  0.00  0.00           O-1
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11   12                                                  
CONECT    8    4   13   11                                                  
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15    8                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9   10                                                       
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0014494
HETATM    1  N1  UNL     1       3.489  -2.263  -0.150  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.743  -1.068  -0.044  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.369  -1.137  -0.049  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.625   0.024   0.054  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.811   0.012   0.054  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.497  -1.230  -0.052  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.919  -1.076   0.405  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.653   0.045  -0.267  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.862   1.305  -0.400  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.486   1.257   0.162  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.331   1.172   0.155  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.670   1.219   0.158  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.331   2.490   0.270  1.00  0.00           N  
HETATM   14  N5  UNL     1       3.400   0.096   0.059  1.00  0.00           N1+
HETATM   15  O1  UNL     1       4.785   0.169   0.064  1.00  0.00           O1-
HETATM   16  H1  UNL     1       3.021  -3.200  -0.252  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.532  -2.286  -0.133  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.851  -2.073  -0.131  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.445  -1.596  -1.093  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.051  -2.032   0.604  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.935  -0.944   1.514  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.432  -2.040   0.208  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.616   0.185   0.267  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.930  -0.314  -1.292  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.423   2.104   0.150  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.832   1.651  -1.459  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.471   1.581   1.232  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.873   2.027  -0.375  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.833   3.247   0.804  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.257   2.677  -0.149  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5   11   11
CONECT    5    6   10
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   27   28
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   29   30
CONECT   14   15
END

HMDB0014494
     RDKit          3D
Minoxidil
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4887   -2.2631   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.0683   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.1373   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.0237    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.0118    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.2299   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.0756    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.0446   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    1.3046   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.2570    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    1.1719    0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.2191    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    2.4902    0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    0.0964    0.0586 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7845    0.1686    0.0639 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0214   -3.1997   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -2.2864   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -2.0734   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -1.5955   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -2.0324    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.9440    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -2.0402    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.1851    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.3137   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.1044    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.6506   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    1.5805    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    2.0267   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    3.2475    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    2.6768   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
M  CHG  2  14   1  15  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alostil	ChEBI
Apo-gain	ChEBI
Loniten	ChEBI
Lonolox	ChEBI
Minoxidilum	ChEBI
Minoximen	ChEBI
Normoxidil	ChEBI
Regaine	ChEBI
Rogaine	ChEBI
Tricoxidil	ChEBI
Riup	Kegg

Chemical Formula

C₉H₁₅N₅O

Average Molecular Weight

209.2483

Monoisotopic Molecular Weight

209.127660127

IUPAC Name

2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate

Traditional Name

rogaine

CAS Registry Number

38304-91-5

SMILES

NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1

InChI Identifier

InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

InChI Key

ZFMITUMMTDLWHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrimidine
Imidolactam
Pyrimidine
Piperidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:6942 )
aminopyrimidine (CHEBI:6942 )
pyrimidine N-oxide (CHEBI:6942 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	248 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	19.9 g/L	Not Available
LogP	0.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	146.113	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000697

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.9 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	4.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.74 m³·mol⁻¹	ChemAxon
Polarizability	21.93 Å³	ChemAxon
Number of Rings	2	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]+	146.174	31661259
DarkChem	[M-H]-	145.946	31661259
DeepCCS	[M+H]+	148.622	30932474
DeepCCS	[M-H]-	146.226	30932474
DeepCCS	[M-2H]-	179.579	30932474
DeepCCS	[M+Na]+	154.534	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	148.7	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Minoxidil	NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1	2728.3	Standard polar	33892256
Minoxidil	NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1	2101.5	Standard non polar	33892256
Minoxidil	NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1	2490.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Minoxidil,1TMS,isomer #1	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-]	2330.3	Semi standard non polar	33892256
Minoxidil,1TMS,isomer #1	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-]	2163.6	Standard non polar	33892256
Minoxidil,1TMS,isomer #1	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-]	3118.8	Standard polar	33892256
Minoxidil,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	2314.6	Semi standard non polar	33892256
Minoxidil,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	2153.2	Standard non polar	33892256
Minoxidil,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	3102.2	Standard polar	33892256
Minoxidil,2TMS,isomer #1	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C)=[N+]1[O-]	2434.1	Semi standard non polar	33892256
Minoxidil,2TMS,isomer #1	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C)=[N+]1[O-]	2248.2	Standard non polar	33892256
Minoxidil,2TMS,isomer #1	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C)=[N+]1[O-]	2976.7	Standard polar	33892256
Minoxidil,2TMS,isomer #2	C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1[O-])[Si](C)(C)C	2289.1	Semi standard non polar	33892256
Minoxidil,2TMS,isomer #2	C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1[O-])[Si](C)(C)C	2300.3	Standard non polar	33892256
Minoxidil,2TMS,isomer #2	C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1[O-])[Si](C)(C)C	3115.9	Standard polar	33892256
Minoxidil,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1[O-])[Si](C)(C)C	2275.4	Semi standard non polar	33892256
Minoxidil,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1[O-])[Si](C)(C)C	2287.6	Standard non polar	33892256
Minoxidil,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1[O-])[Si](C)(C)C	3092.1	Standard polar	33892256
Minoxidil,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-]	2385.1	Semi standard non polar	33892256
Minoxidil,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-]	2400.6	Standard non polar	33892256
Minoxidil,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-]	2836.6	Standard polar	33892256
Minoxidil,3TMS,isomer #2	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-]	2386.9	Semi standard non polar	33892256
Minoxidil,3TMS,isomer #2	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-]	2388.7	Standard non polar	33892256
Minoxidil,3TMS,isomer #2	C[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-]	2820.0	Standard polar	33892256
Minoxidil,4TMS,isomer #1	C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-])[Si](C)(C)C	2408.6	Semi standard non polar	33892256
Minoxidil,4TMS,isomer #1	C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-])[Si](C)(C)C	2538.9	Standard non polar	33892256
Minoxidil,4TMS,isomer #1	C[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=[N+]1[O-])[Si](C)(C)C	2640.6	Standard polar	33892256
Minoxidil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-]	2537.1	Semi standard non polar	33892256
Minoxidil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-]	2414.8	Standard non polar	33892256
Minoxidil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N)=[N+]1[O-]	3276.2	Standard polar	33892256
Minoxidil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	2527.8	Semi standard non polar	33892256
Minoxidil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	2410.9	Standard non polar	33892256
Minoxidil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N)=[N+]1[O-]	3251.7	Standard polar	33892256
Minoxidil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C(C)(C)C)=[N+]1[O-]	2830.3	Semi standard non polar	33892256
Minoxidil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C(C)(C)C)=[N+]1[O-]	2757.0	Standard non polar	33892256
Minoxidil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N[Si](C)(C)C(C)(C)C)=[N+]1[O-]	3130.4	Standard polar	33892256
Minoxidil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1[O-])[Si](C)(C)C(C)(C)C	2716.3	Semi standard non polar	33892256
Minoxidil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1[O-])[Si](C)(C)C(C)(C)C	2798.4	Standard non polar	33892256
Minoxidil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N)=[N+]1[O-])[Si](C)(C)C(C)(C)C	3214.8	Standard polar	33892256
Minoxidil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1[O-])[Si](C)(C)C(C)(C)C	2698.5	Semi standard non polar	33892256
Minoxidil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1[O-])[Si](C)(C)C(C)(C)C	2784.9	Standard non polar	33892256
Minoxidil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N2CCCCC2)=CC(N)=[N+]1[O-])[Si](C)(C)C(C)(C)C	3188.2	Standard polar	33892256
Minoxidil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-]	2965.2	Semi standard non polar	33892256
Minoxidil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-]	3097.0	Standard non polar	33892256
Minoxidil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N2CCCCC2)=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-]	3029.4	Standard polar	33892256
Minoxidil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-]	2961.0	Semi standard non polar	33892256
Minoxidil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-]	3094.0	Standard non polar	33892256
Minoxidil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-]	3021.9	Standard polar	33892256
Minoxidil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-])[Si](C)(C)C(C)(C)C	3127.2	Semi standard non polar	33892256
Minoxidil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-])[Si](C)(C)C(C)(C)C	3394.3	Standard non polar	33892256
Minoxidil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(N2CCCCC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=[N+]1[O-])[Si](C)(C)C(C)(C)C	2917.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Minoxidil GC-EI-TOF (Non-derivatized)	splash10-0002-6953000000-742e0f214f512eecd184	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Minoxidil GC-EI-TOF (Non-derivatized)	splash10-00di-9432000000-6fff92eb2f75daf5b772	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Minoxidil GC-EI-TOF (Non-derivatized)	splash10-0002-6953000000-742e0f214f512eecd184	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Minoxidil GC-EI-TOF (Non-derivatized)	splash10-00di-9432000000-6fff92eb2f75daf5b772	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minoxidil GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-4910000000-81354ee039c26b1c7d74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Minoxidil 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 - Minoxidil LC-ESI-qTof , Positive-QTOF	splash10-03di-2960000000-6ce9f8facf6478d7f7ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , negative-QTOF	splash10-0a4i-0090000000-674539ce0a58d8d1138e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , negative-QTOF	splash10-0a59-9680000000-8c6bee8b5f24585d8926	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , negative-QTOF	splash10-0a4l-9610000000-44aa7ff70200e0521eef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , negative-QTOF	splash10-0a4j-9100000000-77920bdc992ad8a2f9bd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , negative-QTOF	splash10-03dl-9000000000-4d4c7019be9b77462d2e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , positive-QTOF	splash10-03di-0090000000-86dd850029e96dce7cb4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , positive-QTOF	splash10-03dl-0950000000-f76a21fbbfffb939b270	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , positive-QTOF	splash10-03di-1900000000-9609dde96093ce0602dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , positive-QTOF	splash10-03di-3900000000-f5138ae7a1ba6d04c54a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-QQ , positive-QTOF	splash10-01q9-9800000000-1a8a598ebb2e2427f97f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil LC-ESI-IT , positive-QTOF	splash10-0006-0920000000-226902b0b5e18eaca083	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Minoxidil , positive-QTOF	splash10-03di-2960000000-6ce9f8facf6478d7f7ea	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 10V, Positive-QTOF	splash10-03di-0090000000-b555cbb69de731564653	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 20V, Positive-QTOF	splash10-03dj-2890000000-2f17544c7bb461700de3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 40V, Positive-QTOF	splash10-0a4l-9200000000-3ba952a7983d32c46a04	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 10V, Negative-QTOF	splash10-0a4j-0890000000-613fa1f07b3b2f1181c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 20V, Negative-QTOF	splash10-002b-1910000000-9433f9f82c5d6abae125	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 40V, Negative-QTOF	splash10-001i-9200000000-96830ec54208ab9a6961	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 10V, Negative-QTOF	splash10-0a4i-0090000000-a6c3dcb6c4a5dea3385d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 20V, Negative-QTOF	splash10-0a4l-3910000000-699aec6079d9dd23a40a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 40V, Negative-QTOF	splash10-052f-9400000000-b7356fe63abaac3ab204	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 10V, Positive-QTOF	splash10-03di-0090000000-97a8ab5aa10f1b348768	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 20V, Positive-QTOF	splash10-01ox-0940000000-8ab2a87cd70096fc221c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Minoxidil 40V, Positive-QTOF	splash10-0lxx-5900000000-cd9c1f56c3ebfeeadbed	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00350	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00350	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00350

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10438564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Minoxidil

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

6942

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Olsen EA, Whiting D, Bergfeld W, Miller J, Hordinsky M, Wanser R, Zhang P, Kohut B: A multicenter, randomized, placebo-controlled, double-blind clinical trial of a novel formulation of 5% minoxidil topical foam versus placebo in the treatment of androgenetic alopecia in men. J Am Acad Dermatol. 2007 Nov;57(5):767-74. Epub 2007 Aug 29. [PubMed:17761356 ]

Enzymes

Enzyme Details

1. Prostaglandin G/H synthase 1

General function:: Involved in peroxidase activity
Specific function:: May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:: PTGS1
Uniprot ID:: P23219
Molecular weight:: 68685.82

References

Kurbel S, Kurbel B, Zanic-Matanic D: Minoxidil and male-pattern alopecia: a potential role for a local regulator of sebum secretion with vasoconstrictive effects? Med Hypotheses. 1999 Nov;53(5):402-6. [PubMed:10616041 ]
Gaffar A, Scherl D, Afflitto J, Coleman EJ: The effect of triclosan on mediators of gingival inflammation. J Clin Periodontol. 1995 Jun;22(6):480-4. [PubMed:7560228 ]
Michelet JF, Commo S, Billoni N, Mahe YF, Bernard BA: Activation of cytoprotective prostaglandin synthase-1 by minoxidil as a possible explanation for its hair growth-stimulating effect. J Invest Dermatol. 1997 Feb;108(2):205-9. [PubMed:9008235 ]

Enzyme Details

2. ATP-sensitive inward rectifier potassium channel 1

General function:: Involved in inward rectifier potassium channel activity
Specific function:: In the kidney, probably plays a major role in potassium homeostasis. Inward rectifier potassium channels are characterized by a greater tendency to allow potassium to flow into the cell rather than out of it. Their voltage dependence is regulated by the concentration of extracellular potassium; as external potassium is raised, the voltage range of the channel opening shifts to more positive voltages. The inward rectification is mainly due to the blockage of outward current by internal magnesium. This channel is activated by internal ATP and can be blocked by external barium
Gene Name:: KCNJ1
Uniprot ID:: P48048
Molecular weight:: 44794.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Kirsten R, Nelson K, Kirsten D, Heintz B: Clinical pharmacokinetics of vasodilators. Part I. Clin Pharmacokinet. 1998 Jun;34(6):457-82. [PubMed:9646008 ]
Evans JM, Allan AK, Davies SA, Dow JA: Sulphonylurea sensitivity and enriched expression implicate inward rectifier K+ channels in Drosophila melanogaster renal function. J Exp Biol. 2005 Oct;208(Pt 19):3771-83. [PubMed:16169954 ]
Loffler-Walz C, Quast U: Binding of K(ATP) channel modulators in rat cardiac membranes. Br J Pharmacol. 1998 Apr;123(7):1395-402. [PubMed:9579735 ]
Bray KM, Quast U: A specific binding site for K+ channel openers in rat aorta. J Biol Chem. 1992 Jun 15;267(17):11689-92. [PubMed:1601843 ]
Black KL, Yin D, Konda BM, Wang X, Hu J, Ko MK, Bayan JA, Sacapano MR, Espinoza AJ, Ong JM, Irvin D, Shu Y: Different effects of KCa and KATP agonists on brain tumor permeability between syngeneic and allogeneic rat models. Brain Res. 2008 Aug 28;1227:198-206. doi: 10.1016/j.brainres.2008.06.046. Epub 2008 Jun 21. [PubMed:18602898 ]

Showing metabocard for Minoxidil (HMDB0014494)

MOL for HMDB0014494 (Minoxidil)

3D MOL for HMDB0014494 (Minoxidil)

3D SDF for HMDB0014494 (Minoxidil)

3D-SDF for HMDB0014494 (Minoxidil)

PDB for HMDB0014494 (Minoxidil)

3D PDB for HMDB0014494 (Minoxidil)

SMILES for HMDB0014494 (Minoxidil)

INCHI for HMDB0014494 (Minoxidil)

Structure for HMDB0014494 (Minoxidil)

3D Structure for HMDB0014494 (Minoxidil)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References