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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:26:35 UTC

Update Date

2021-09-26 23:12:49 UTC

HMDB ID

HMDB0256848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Proquazone

Description

Proquazone, also known as arthrex or biarison, belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on Proquazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proquazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proquazone 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

HMDB0256848
     RDKit          3D
Proquazone
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.3261    3.4189    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    2.2882    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.5783    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    1.5522    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.2239    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.8181   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.6164   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    0.1064    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    0.3055    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -0.2389   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -0.9669   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -1.1671   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.0909   -0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.3286   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -3.5327   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.3175   -0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.6071   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.1587   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.2718    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.0422    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.9885    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.4562   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    4.3546    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    3.0840    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.5850    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.7602    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5467    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.8767    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -0.1047   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.3936   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.7315   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -2.7394   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -1.9978   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -0.5300   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -0.6205   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.1699    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -0.7025    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -0.7279    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    0.7492    0.0571 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  2  0
  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
  6 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21  2  1  0
 20  5  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
M  END

  Mrv1652306231722462D          

 21 23  0  0  0  0            999 V2000
   -1.4289    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

> <INCHI_KEY>
JTIGKVIOEQASGT-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O

> <MOLECULAR_WEIGHT>
278.355

> <EXACT_MASS>
278.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.63349722814576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-4-phenyl-1-(propan-2-yl)-1,2-dihydroquinazolin-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.067088948666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2511957734558403

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
84.45480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arthrex

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256848
     RDKit          3D
Proquazone
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.3261    3.4189    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    2.2882    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.5783    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    1.5522    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.2239    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.8181   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.6164   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    0.1064    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    0.3055    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -0.2389   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -0.9669   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -1.1671   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.0909   -0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.3286   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -3.5327   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.3175   -0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.6071   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.1587   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.2718    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.0422    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.9885    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.4562   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    4.3546    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    3.0840    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.5850    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.7602    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5467    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.8767    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -0.1047   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.3936   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.7315   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -2.7394   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -1.9978   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -0.5300   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -0.6205   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.1699    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -0.7025    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -0.7279    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    0.7492    0.0571 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  2  0
  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
  6 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21  2  1  0
 20  5  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0256848
HETATM    1  C1  UNL     1      -2.326   3.419   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.355   2.288   0.115  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.023   2.578   0.126  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.897   1.552   0.089  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.477   0.224   0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.361  -0.818  -0.011  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.782  -0.616  -0.009  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.430   0.106   0.948  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.798   0.306   0.919  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.558  -0.239  -0.108  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.884  -0.967  -1.065  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.535  -1.167  -1.042  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.868  -2.091  -0.076  1.00  0.00           N  
HETATM   14  C13 UNL     1      -0.443  -2.329  -0.087  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.862  -3.533  -0.149  1.00  0.00           O  
HETATM   16  N2  UNL     1      -1.334  -1.318  -0.035  1.00  0.00           N  
HETATM   17  C14 UNL     1      -2.763  -1.607  -0.047  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.466  -1.159  -1.293  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.457  -1.272   1.237  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.874  -0.042   0.029  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.808   0.988   0.067  1.00  0.00           C  
HETATM   22  H1  UNL     1      -2.809   3.456  -0.841  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.867   4.355   0.476  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.142   3.084   0.861  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.371   3.585   0.163  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.948   1.760   0.076  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.907   0.547   1.788  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.279   0.877   1.681  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.627  -0.105  -0.164  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.462  -1.394  -1.864  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.033  -1.732  -1.789  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.820  -2.739  -0.097  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.783  -1.998  -1.966  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.807  -0.530  -1.963  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.437  -0.620  -1.078  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.770  -2.170   1.837  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.802  -0.702   1.957  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.428  -0.728   1.062  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.837   0.749   0.057  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   20
CONECT    6    7   13   13
CONECT    7    8    8   12
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   31
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   20
CONECT   17   18   19   32
CONECT   18   33   34   35
CONECT   19   36   37   38
CONECT   20   21   21
CONECT   21   39
END

HMDB0256848
     RDKit          3D
Proquazone
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.3261    3.4189    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    2.2882    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.5783    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    1.5522    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.2239    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.8181   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.6164   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    0.1064    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    0.3055    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -0.2389   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -0.9669   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -1.1671   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.0909   -0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.3286   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -3.5327   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.3175   -0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.6071   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -1.1587   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.2718    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.0422    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.9885    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.4562   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    4.3546    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    3.0840    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.5850    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.7602    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5467    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.8767    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -0.1047   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.3936   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.7315   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -2.7394   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -1.9978   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -0.5300   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -0.6205   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.1699    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -0.7025    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -0.7279    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    0.7492    0.0571 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  2  0
  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
  6 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21  2  1  0
 20  5  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Arthrex	Kegg
43-715ARTHREX	HMDB
1-Isopropyl-4-phenyl-7-methyl-2-(1H)-quinazoline	HMDB
Biarison	HMDB

Chemical Formula

C₁₈H₁₈N₂O

Average Molecular Weight

278.355

Monoisotopic Molecular Weight

278.141913208

IUPAC Name

7-methyl-4-phenyl-1-(propan-2-yl)-1,2-dihydroquinazolin-2-one

Traditional Name

arthrex

CAS Registry Number

Not Available

SMILES

CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12

InChI Identifier

InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

InChI Key

JTIGKVIOEQASGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
5-phenylpyrimidine
Diazanaphthalene
Quinazoline
Pyrimidone
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (HMDB: HMDB0256848)

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	2.98	ALOGPS
logP	4.07	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.45 m³·mol⁻¹	ChemAxon
Polarizability	31.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	199.471	30932474
DeepCCS	[M+Na]+	175.036	30932474
AllCCS	[M+H]+	164.8	32859911
AllCCS	[M+H-H2O]+	161.0	32859911
AllCCS	[M+NH4]+	168.3	32859911
AllCCS	[M+Na]+	169.3	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	171.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Proquazone	CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12	3506.4	Standard polar	33892256
Proquazone	CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12	2365.4	Standard non polar	33892256
Proquazone	CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12	2632.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Proquazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-1960000000-7f4c6819b9de5a0b7518	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proquazone 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 - Proquazone 10V, Positive-QTOF	splash10-004i-0090000000-9b209a9767ee2540c297	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proquazone 20V, Positive-QTOF	splash10-002r-0090000000-f59bead51f1845b65d2c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proquazone 40V, Positive-QTOF	splash10-0079-1290000000-2095bb0642ccdc59fff8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proquazone 10V, Negative-QTOF	splash10-004i-0090000000-daa491d2a028afde1fd8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proquazone 20V, Negative-QTOF	splash10-004i-0090000000-374771677049e9c9a58f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proquazone 40V, Negative-QTOF	splash10-000f-8290000000-ec0c07f3ff3e67f197de	2017-07-26	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

DB13649

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Proquazone

METLIN ID

Not Available

PubChem Compound

31508

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 Proquazone (HMDB0256848)

MOL for HMDB0256848 (Proquazone)

3D MOL for HMDB0256848 (Proquazone)

3D SDF for HMDB0256848 (Proquazone)

3D-SDF for HMDB0256848 (Proquazone)

PDB for HMDB0256848 (Proquazone)

3D PDB for HMDB0256848 (Proquazone)

SMILES for HMDB0256848 (Proquazone)

INCHI for HMDB0256848 (Proquazone)

Structure for HMDB0256848 (Proquazone)

3D Structure for HMDB0256848 (Proquazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra