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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:06:16 UTC

Update Date

2021-09-26 23:08:54 UTC

HMDB ID

HMDB0254714

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mifentidine

Description

Mifentidine belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Mifentidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mifentidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mifentidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0254714
     RDKit          3D
Mifentidine
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5983    0.7974   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    0.1171    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -0.0826    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.1793    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.2328    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.1008    0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.0877    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.1997    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.1808   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -0.0516    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.0491   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.1235   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -0.7284   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.5536   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    0.9370    0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.0561    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.0497    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.8833   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    1.8146   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.2530   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.7111    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -0.1784    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -0.9242   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.8318   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.2527    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.7667    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.0949    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.0702   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -2.1094   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329    1.1133   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    1.8871    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.9507    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.9234    1.3200 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
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

  Mrv1652309112116062D          

 17 18  0  0  0  0            999 V2000
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254714

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N=CNC1=CC=C(C=C1)C1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4/c1-10(2)15-9-16-12-5-3-11(4-6-12)13-7-14-8-17-13/h3-10H,1-2H3,(H,14,17)(H,15,16)

> <INCHI_KEY>
GOZUADYOHPCXLE-UHFFFAOYSA-N

> <FORMULA>
C13H16N4

> <MOLECULAR_WEIGHT>
228.299

> <EXACT_MASS>
228.137496531

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.30939181522358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(1H-imidazol-5-yl)phenyl]-N'-(propan-2-yl)methanimidamide

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.6207344963333332

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454229932056638

> <JCHEM_PKA_STRONGEST_BASIC>
7.66662771535855

> <JCHEM_POLAR_SURFACE_AREA>
53.07

> <JCHEM_REFRACTIVITY>
70.5202

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(3H-imidazol-4-yl)phenyl]-N'-isopropylmethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254714
     RDKit          3D
Mifentidine
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5983    0.7974   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    0.1171    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -0.0826    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.1793    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.2328    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.1008    0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.0877    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.1997    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.1808   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -0.0516    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.0491   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.1235   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -0.7284   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.5536   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    0.9370    0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.0561    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.0497    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.8833   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    1.8146   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.2530   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.7111    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -0.1784    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -0.9242   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.8318   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.2527    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.7667    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.0949    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.0702   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -2.1094   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329    1.1133   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    1.8871    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.9507    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.9234    1.3200 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
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  17.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  15.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.000  14.940   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  12.630   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.104   4.100   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.088   5.565   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0254714
HETATM    1  C1  UNL     1       3.598   0.797  -0.954  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.152   0.117   0.259  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.643  -0.083   0.189  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.487  -1.179   0.404  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.233  -1.233   0.725  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.440  -0.101   0.951  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.039  -0.088   0.709  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.619  -1.200   0.235  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.992  -1.181  -0.000  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.741  -0.052   0.232  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.180  -0.049  -0.020  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.903  -1.123  -0.493  1.00  0.00           C  
HETATM   13  N3  UNL     1      -6.201  -0.728  -0.594  1.00  0.00           N  
HETATM   14  C11 UNL     1      -6.306   0.554  -0.199  1.00  0.00           C  
HETATM   15  N4  UNL     1      -5.067   0.937   0.142  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.072   1.056   0.707  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.713   1.050   0.944  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.435   0.883  -1.702  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.202   1.815  -0.726  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.796   0.253  -1.458  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.943   0.711   1.180  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.110  -0.178   1.182  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.845  -0.924  -0.488  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.053   0.832  -0.332  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.828  -2.253   0.809  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.907   0.767   1.313  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.057  -2.095   0.045  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.475  -2.070  -0.372  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.534  -2.109  -0.747  1.00  0.00           H  
HETATM   30  H13 UNL     1      -7.233   1.113  -0.181  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.795   1.887   0.497  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.646   1.951   0.895  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.175   1.923   1.320  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5    5
CONECT    5    6   25
CONECT    6    7   26
CONECT    7    8    8   17
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   16
CONECT   11   12   12   15
CONECT   12   13   29
CONECT   13   14   14
CONECT   14   15   30
CONECT   15   31
CONECT   16   17   17   32
CONECT   17   33
END

HMDB0254714
     RDKit          3D
Mifentidine
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5983    0.7974   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    0.1171    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -0.0826    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.1793    0.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.2328    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.1008    0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.0877    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.1997    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.1808   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -0.0516    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.0491   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -1.1235   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -0.7284   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    0.5536   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    0.9370    0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.0561    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.0497    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.8833   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    1.8146   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.2530   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.7111    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -0.1784    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -0.9242   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.8318   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.2527    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.7667    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.0949    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.0702   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -2.1094   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329    1.1133   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    1.8871    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.9507    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.9234    1.3200 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
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
 15 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4(5)-(4-Isopropylaminomethyleneiminophenyl)imidazole	HMDB

Chemical Formula

C₁₃H₁₆N₄

Average Molecular Weight

228.299

Monoisotopic Molecular Weight

228.137496531

IUPAC Name

N-[4-(1H-imidazol-5-yl)phenyl]-N'-(propan-2-yl)methanimidamide

Traditional Name

N-[4-(3H-imidazol-4-yl)phenyl]-N'-isopropylmethanimidamide

CAS Registry Number

Not Available

SMILES

CC(C)N=CNC1=CC=C(C=C1)C1=CN=CN1

InChI Identifier

InChI=1S/C13H16N4/c1-10(2)15-9-16-12-5-3-11(4-6-12)13-7-14-8-17-13/h3-10H,1-2H3,(H,14,17)(H,15,16)

InChI Key

GOZUADYOHPCXLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

4-phenylimidazole
5-phenylimidazole
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amidine
Formamidine
Carboxylic acid amidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.12	ALOGPS
logP	1.62	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	7.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.52 m³·mol⁻¹	ChemAxon
Polarizability	26.31 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
DeepCCS	[M+H]+	153.317	30932474
DeepCCS	[M-H]-	150.959	30932474
DeepCCS	[M-2H]-	184.066	30932474
DeepCCS	[M+Na]+	159.41	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	150.8	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.3	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.5	32859911
AllCCS	[M+HCOO]-	158.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mifentidine	CC(C)N=CNC1=CC=C(C=C1)C1=CN=CN1	3212.6	Standard polar	33892256
Mifentidine	CC(C)N=CNC1=CC=C(C=C1)C1=CN=CN1	2271.8	Standard non polar	33892256
Mifentidine	CC(C)N=CNC1=CC=C(C=C1)C1=CN=CN1	2637.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mifentidine,1TMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=C[NH]2)C=C1)[Si](C)(C)C	2263.2	Semi standard non polar	33892256
Mifentidine,1TMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=C[NH]2)C=C1)[Si](C)(C)C	2485.5	Standard non polar	33892256
Mifentidine,1TMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=C[NH]2)C=C1)[Si](C)(C)C	3006.2	Standard polar	33892256
Mifentidine,1TMS,isomer #2	CC(C)N=CNC1=CC=C(C2=CN=CN2[Si](C)(C)C)C=C1	2449.6	Semi standard non polar	33892256
Mifentidine,1TMS,isomer #2	CC(C)N=CNC1=CC=C(C2=CN=CN2[Si](C)(C)C)C=C1	2447.0	Standard non polar	33892256
Mifentidine,1TMS,isomer #2	CC(C)N=CNC1=CC=C(C2=CN=CN2[Si](C)(C)C)C=C1	3178.8	Standard polar	33892256
Mifentidine,2TMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=CN2[Si](C)(C)C)C=C1)[Si](C)(C)C	2419.8	Semi standard non polar	33892256
Mifentidine,2TMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=CN2[Si](C)(C)C)C=C1)[Si](C)(C)C	2563.6	Standard non polar	33892256
Mifentidine,2TMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=CN2[Si](C)(C)C)C=C1)[Si](C)(C)C	2789.5	Standard polar	33892256
Mifentidine,1TBDMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=C[NH]2)C=C1)[Si](C)(C)C(C)(C)C	2464.2	Semi standard non polar	33892256
Mifentidine,1TBDMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=C[NH]2)C=C1)[Si](C)(C)C(C)(C)C	2685.1	Standard non polar	33892256
Mifentidine,1TBDMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=C[NH]2)C=C1)[Si](C)(C)C(C)(C)C	3084.4	Standard polar	33892256
Mifentidine,1TBDMS,isomer #2	CC(C)N=CNC1=CC=C(C2=CN=CN2[Si](C)(C)C(C)(C)C)C=C1	2693.8	Semi standard non polar	33892256
Mifentidine,1TBDMS,isomer #2	CC(C)N=CNC1=CC=C(C2=CN=CN2[Si](C)(C)C(C)(C)C)C=C1	2636.1	Standard non polar	33892256
Mifentidine,1TBDMS,isomer #2	CC(C)N=CNC1=CC=C(C2=CN=CN2[Si](C)(C)C(C)(C)C)C=C1	3252.5	Standard polar	33892256
Mifentidine,2TBDMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=CN2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2840.4	Semi standard non polar	33892256
Mifentidine,2TBDMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=CN2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2940.1	Standard non polar	33892256
Mifentidine,2TBDMS,isomer #1	CC(C)N=CN(C1=CC=C(C2=CN=CN2[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2961.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mifentidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xx-3930000000-fa70c4901b54e9b654bf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mifentidine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifentidine 10V, Positive-QTOF	splash10-004i-0090000000-da3e25bbdda7f20e276a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifentidine 20V, Positive-QTOF	splash10-004i-0390000000-b3e73ef7534de745c207	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifentidine 40V, Positive-QTOF	splash10-00di-0900000000-d121394ef4067b4aa946	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifentidine 10V, Negative-QTOF	splash10-004i-0090000000-a20823efc690d5538aae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifentidine 20V, Negative-QTOF	splash10-004i-0290000000-7b825ae7c36957a3e9f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifentidine 40V, Negative-QTOF	splash10-053u-1900000000-64eebaaaf29221c99800	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71263

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Mifentidine (HMDB0254714)

MOL for HMDB0254714 (Mifentidine)

3D MOL for HMDB0254714 (Mifentidine)

3D SDF for HMDB0254714 (Mifentidine)

3D-SDF for HMDB0254714 (Mifentidine)

PDB for HMDB0254714 (Mifentidine)

3D PDB for HMDB0254714 (Mifentidine)

SMILES for HMDB0254714 (Mifentidine)

INCHI for HMDB0254714 (Mifentidine)

Structure for HMDB0254714 (Mifentidine)

3D Structure for HMDB0254714 (Mifentidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra