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Showing metabocard for Nafimidone (HMDB0255422)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:03:27 UTC
Update Date2021-09-26 23:10:11 UTC
HMDB IDHMDB0255422
Secondary Accession NumbersNone
Metabolite Identification
Common NameNafimidone
DescriptionNafimidone belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a significant number of articles have been published on Nafimidone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nafimidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nafimidone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255422 (Nafimidone)


  Mrv1652309112117032D          

 18 20  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    1.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255422 (Nafimidone)

HMDB0255422
     RDKit          3D
Nafimidone
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.1271    1.4520    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.5268    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -0.7389   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -0.6684   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.2311   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -0.2908   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -0.7641    0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -1.0008    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.6928    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    1.8616    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    1.9871    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.9057    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    1.0228    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.0176   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -1.1875   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.3281   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.2709   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.3533   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.8772   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.5791    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.1081   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -0.0082   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.3850    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    2.7035    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.9040    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.9652    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.1112   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.9997   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2346   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.3055   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  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
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8  4  1  0
 18  9  1  0
 17 12  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END
Download

3D SDF for HMDB0255422 (Nafimidone)


  Mrv1652309112117032D          

 18 20  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    1.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255422

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2

> <INCHI_KEY>
ITPVLJQRUQVNSD-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O

> <MOLECULAR_WEIGHT>
236.274

> <EXACT_MASS>
236.094963014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.651112268069756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-1-(naphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.3001509726666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.160967693807248

> <JCHEM_PKA_STRONGEST_BASIC>
6.72552727927006

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
70.26140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(imidazol-1-yl)-1-(naphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255422 (Nafimidone)

HMDB0255422
     RDKit          3D
Nafimidone
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.1271    1.4520    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.5268    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -0.7389   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -0.6684   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.2311   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -0.2908   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -0.7641    0.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -1.0008    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.6928    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    1.8616    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    1.9871    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.9057    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    1.0228    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.0176   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -1.1875   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.3281   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.2709   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.3533   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.8772   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.5791    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.1081   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -0.0082   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.3850    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    2.7035    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.9040    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.9652    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.1112   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -1.9997   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2346   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.3055   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  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
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8  4  1  0
 18  9  1  0
 17 12  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END
Download

PDB for HMDB0255422 (Nafimidone)

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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.497   3.842   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.003   4.162   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.773   2.828   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.743   1.684   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0255422 (Nafimidone)

COMPND    HMDB0255422
HETATM    1  O1  UNL     1      -2.127   1.452   0.700  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.389   0.527   0.300  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.012  -0.739  -0.140  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.465  -0.668  -0.018  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.248  -0.231  -1.017  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.537  -0.291  -0.583  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.496  -0.764   0.670  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.224  -1.001   1.030  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.050   0.693   0.269  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.662   1.862   0.673  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.034   1.987   0.631  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.783   0.906   0.170  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.169   1.023   0.124  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.950  -0.018  -0.323  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.346  -1.188  -0.728  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.974  -1.328  -0.692  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.193  -0.271  -0.238  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.822  -0.353  -0.180  1.00  0.00           C  
HETATM   19  H1  UNL     1      -1.724  -0.877  -1.221  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.593  -1.579   0.452  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.913   0.108  -1.993  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.442  -0.008  -1.143  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.863  -1.385   1.977  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.049   2.703   1.034  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.522   2.904   0.948  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.610   1.965   0.453  1.00  0.00           H  
HETATM   27  H9  UNL     1       6.040   0.111  -0.346  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.974  -2.000  -1.078  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.471  -2.235  -1.003  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.384  -1.305  -0.513  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   19   20
CONECT    4    5    8
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8    8
CONECT    8   23
CONECT    9   10   10   18
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   17
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17   29
CONECT   17   18   18
CONECT   18   30
END
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SMILES for HMDB0255422 (Nafimidone)

O=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0255422 (Nafimidone)

InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Naphthoylmethyl)imidazoleMeSH
Nafimidone monohydrochlorideMeSH
Chemical FormulaC15H12N2O
Average Molecular Weight236.274
Monoisotopic Molecular Weight236.094963014
IUPAC Name2-(1H-imidazol-1-yl)-1-(naphthalen-2-yl)ethan-1-one
Traditional Name2-(imidazol-1-yl)-1-(naphthalen-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
O=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2
InChI KeyITPVLJQRUQVNSD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aryl ketone
  • Aryl alkyl ketone
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.13ALOGPS
logP2.3ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.16ChemAxon
pKa (Strongest Basic)6.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.26 m³·mol⁻¹ChemAxon
Polarizability25.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.66930932474
DeepCCS[M-H]-152.27430932474
DeepCCS[M-2H]-185.25630932474
DeepCCS[M+Na]+160.67130932474
AllCCS[M+H]+154.532859911
AllCCS[M+H-H2O]+150.432859911
AllCCS[M+NH4]+158.332859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-159.132859911
AllCCS[M+Na-2H]-158.632859911
AllCCS[M+HCOO]-158.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NafimidoneO=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C13308.4Standard polar33892256
NafimidoneO=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C12265.9Standard non polar33892256
NafimidoneO=C(CN1C=CN=C1)C1=CC2=CC=CC=C2C=C12486.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nafimidone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-e5ca9d84f043d00e6a1a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nafimidone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID46394
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNafimidone
METLIN IDNot Available
PubChem Compound51200
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]