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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:02:41 UTC

Update Date

2021-09-26 23:16:26 UTC

HMDB ID

HMDB0259094

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tilmacoxib

Description

tilmacoxib, also known as JTE-522 or JTP-19605, belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Based on a literature review a significant number of articles have been published on tilmacoxib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tilmacoxib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tilmacoxib 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

HMDB0259094
     RDKit          3D
Tilmacoxib
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7124    4.8132   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.4355   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.3434   -1.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.2561   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0230   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.0180   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.0585   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.1696    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -1.1550    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.6636    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.7635   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.9162   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.2282    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.4198    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.7602    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.7750    0.3155 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7737   -1.0686    1.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -1.9478   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -3.1549    0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -1.0891   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -2.2347   -1.4904 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.2830   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.0161   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    5.0365   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    4.8723   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    5.5610   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.3883    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5532   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.5523   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -2.0592   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -3.0598   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -3.1713    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -2.1099    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -1.4712    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -0.2222    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.0439    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5579    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.1377    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.6471    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -1.7881    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.3461    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.5866   -1.6205 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 11 23  1  0
 23  2  1  0
 10  5  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 22 42  1  0
M  END


  Mrv1572004221606552D          

 23 25  0  0  0  0            999 V2000
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732    3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 19 10  2  0  0  0  0
 19 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259094

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(C2CCCCC2)=C(O1)C1=CC(F)=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)

> <INCHI_KEY>
MIMJSJSRRDZIPW-UHFFFAOYSA-N

> <FORMULA>
C16H19FN2O3S

> <MOLECULAR_WEIGHT>
338.4

> <EXACT_MASS>
338.110041817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5792967577464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.599033509666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.547748682111772

> <JCHEM_PKA_STRONGEST_BASIC>
1.0684941182008874

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
84.38979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tilmacoxib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259094
     RDKit          3D
Tilmacoxib
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7124    4.8132   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.4355   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.3434   -1.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.2561   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0230   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.0180   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.0585   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.1696    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -1.1550    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.6636    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.7635   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.9162   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.2282    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.4198    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.7602    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.7750    0.3155 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7737   -1.0686    1.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -1.9478   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -3.1549    0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -1.0891   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -2.2347   -1.4904 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.2830   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.0161   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    5.0365   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    4.8723   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    5.5610   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.3883    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5532   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.5523   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -2.0592   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -3.0598   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -3.1713    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -2.1099    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -1.4712    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -0.2222    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.0439    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5579    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.1377    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.6471    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -1.7881    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.3461    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.5866   -1.6205 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 11 23  1  0
 23  2  1  0
 10  5  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.108   4.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      -8.932   2.261   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0     -11.037   5.749   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -1.222   3.370   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -9.097   6.738   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.048   3.809   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -9.573   5.273   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   12   13                                                       
CONECT   10    1   19   22                                                  
CONECT   11    5    6   15                                                  
CONECT   12    7    9   16                                                  
CONECT   13    9   14   17                                                  
CONECT   14    8   13   23                                                  
CONECT   15   11   16   19                                                  
CONECT   16   12   15   22                                                  
CONECT   17   13                                                            
CONECT   18   23                                                            
CONECT   19   10   15                                                       
CONECT   20   23                                                            
CONECT   21   23                                                            
CONECT   22   10   16                                                       
CONECT   23   14   18   20   21                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0259094
HETATM    1  C1  UNL     1      -1.712   4.813  -1.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.273   3.435  -1.173  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.058   2.343  -1.122  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.365   1.256  -0.727  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.828  -0.023  -0.258  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.467  -1.018  -1.138  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.232  -2.059  -0.439  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.193  -2.170   1.021  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.392  -1.155   1.767  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.200  -0.664   0.936  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.050   1.764  -0.543  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.050   0.916  -0.133  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.026   1.228   0.713  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.152   0.420   0.873  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.264  -0.760   0.122  1.00  0.00           C  
HETATM   16  S1  UNL     1       4.677  -1.775   0.316  1.00  0.00           S  
HETATM   17  N2  UNL     1       5.774  -1.069   1.432  1.00  0.00           N  
HETATM   18  O1  UNL     1       5.395  -1.948  -0.988  1.00  0.00           O  
HETATM   19  O2  UNL     1       4.339  -3.155   0.828  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.265  -1.089  -0.750  1.00  0.00           C  
HETATM   21  F1  UNL     1       2.356  -2.235  -1.490  1.00  0.00           F  
HETATM   22  C16 UNL     1       1.155  -0.283  -0.904  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.069   3.016  -0.804  1.00  0.00           O  
HETATM   24  H1  UNL     1      -1.490   5.037  -2.635  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.803   4.872  -1.471  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.284   5.561  -0.907  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.905   0.388   0.299  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.566  -1.553  -1.669  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.992  -0.552  -1.983  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.291  -2.059  -0.846  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.867  -3.060  -0.849  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.847  -3.171   1.384  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.245  -2.110   1.418  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.075  -1.471   2.762  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.010  -0.222   1.897  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.657   0.044   1.587  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.596  -1.558   0.683  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.000   2.138   1.352  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.939   0.647   1.558  1.00  0.00           H  
HETATM   40  H17 UNL     1       6.254  -1.788   2.040  1.00  0.00           H  
HETATM   41  H18 UNL     1       6.381  -0.346   1.032  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.443  -0.587  -1.621  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6   10   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   36   37
CONECT   11   12   23
CONECT   12   13   13   22
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   20
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   40   41
CONECT   20   21   22   22
CONECT   22   42
END

HMDB0259094
     RDKit          3D
Tilmacoxib
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7124    4.8132   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.4355   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.3434   -1.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.2561   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0230   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.0180   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.0585   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.1696    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -1.1550    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.6636    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.7635   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.9162   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.2282    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.4198    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.7602    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.7750    0.3155 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7737   -1.0686    1.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -1.9478   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -3.1549    0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -1.0891   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -2.2347   -1.4904 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.2830   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    3.0161   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    5.0365   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    4.8723   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    5.5610   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.3883    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.5532   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.5523   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -2.0592   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -3.0598   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -3.1713    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -2.1099    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -1.4712    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -0.2222    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.0439    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.5579    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.1377    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.6471    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -1.7881    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.3461    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.5866   -1.6205 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 11 23  1  0
 23  2  1  0
 10  5  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-Cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulfonamide	ChEBI
5-Ethoxymethyl-7-fluoro-3-oxo-1,2,3,5-tetrahydrobenzo(4,5)imidazo(1,2a)pyridine-4-N-(2-fluorophenyl)carboxamide	ChEBI
JTE-522	ChEBI
JTP-19605	ChEBI
RWJ-57504	ChEBI
Tilmacoxibum	ChEBI
4-(4-Cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulphonamide	Generator
4-(4-Cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulphonamide	Generator
JTE 522	MeSH

Chemical Formula

C₁₆H₁₉FN₂O₃S

Average Molecular Weight

338.4

Monoisotopic Molecular Weight

338.110041817

IUPAC Name

4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzene-1-sulfonamide

Traditional Name

tilmacoxib

CAS Registry Number

Not Available

SMILES

CC1=NC(C2CCCCC2)=C(O1)C1=CC(F)=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)

InChI Key

MIMJSJSRRDZIPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Benzenesulfonamide
Benzenesulfonyl group
2,4,5-trisubstituted 1,3-oxazole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Oxacycle
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:73041 )
1,3-oxazoles (CHEBI:73041 )
sulfonamide (CHEBI:73041 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.74	ALOGPS
logP	2.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	1.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.39 m³·mol⁻¹	ChemAxon
Polarizability	34.58 Å³	ChemAxon
Number of Rings	3	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]+	182.955	30932474
DeepCCS	[M-H]-	180.597	30932474
DeepCCS	[M-2H]-	213.936	30932474
DeepCCS	[M+Na]+	189.464	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	178.8	32859911
AllCCS	[M+HCOO]-	179.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tilmacoxib	CC1=NC(C2CCCCC2)=C(O1)C1=CC(F)=C(C=C1)S(N)(=O)=O	3480.3	Standard polar	33892256
Tilmacoxib	CC1=NC(C2CCCCC2)=C(O1)C1=CC(F)=C(C=C1)S(N)(=O)=O	2737.1	Standard non polar	33892256
Tilmacoxib	CC1=NC(C2CCCCC2)=C(O1)C1=CC(F)=C(C=C1)S(N)(=O)=O	2805.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tilmacoxib,1TMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N[Si](C)(C)C)C(F)=C2)O1	2861.1	Semi standard non polar	33892256
Tilmacoxib,1TMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N[Si](C)(C)C)C(F)=C2)O1	2629.3	Standard non polar	33892256
Tilmacoxib,1TMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N[Si](C)(C)C)C(F)=C2)O1	3591.1	Standard polar	33892256
Tilmacoxib,2TMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C2)O1	2876.0	Semi standard non polar	33892256
Tilmacoxib,2TMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C2)O1	2841.5	Standard non polar	33892256
Tilmacoxib,2TMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C2)O1	3558.8	Standard polar	33892256
Tilmacoxib,1TBDMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C(F)=C2)O1	3070.4	Semi standard non polar	33892256
Tilmacoxib,1TBDMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C(F)=C2)O1	2871.2	Standard non polar	33892256
Tilmacoxib,1TBDMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C(F)=C2)O1	3628.6	Standard polar	33892256
Tilmacoxib,2TBDMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C2)O1	3295.5	Semi standard non polar	33892256
Tilmacoxib,2TBDMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C2)O1	3287.7	Standard non polar	33892256
Tilmacoxib,2TBDMS,isomer #1	CC1=NC(C2CCCCC2)=C(C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C2)O1	3589.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tilmacoxib GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-1093000000-6c8ae3814c08eb83967c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilmacoxib 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 - Tilmacoxib 10V, Positive-QTOF	splash10-000i-0009000000-a4c23dadcdf4455a4a57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilmacoxib 20V, Positive-QTOF	splash10-000i-1098000000-742e57f5036d52fc72ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilmacoxib 40V, Positive-QTOF	splash10-052f-9561000000-2f307843cf7590757590	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilmacoxib 10V, Negative-QTOF	splash10-000i-1049000000-990e5a4fa460265a2574	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilmacoxib 20V, Negative-QTOF	splash10-004r-9245000000-5ae53b7ad4758e9f7434	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilmacoxib 40V, Negative-QTOF	splash10-004i-9000000000-14cb6fe73b4e7a7629a9	2016-08-04	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

140082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tilmacoxib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

73041

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 Tilmacoxib (HMDB0259094)

MOL for HMDB0259094 (Tilmacoxib)

3D MOL for HMDB0259094 (Tilmacoxib)

3D SDF for HMDB0259094 (Tilmacoxib)

3D-SDF for HMDB0259094 (Tilmacoxib)

PDB for HMDB0259094 (Tilmacoxib)

3D PDB for HMDB0259094 (Tilmacoxib)

SMILES for HMDB0259094 (Tilmacoxib)

INCHI for HMDB0259094 (Tilmacoxib)

Structure for HMDB0259094 (Tilmacoxib)

3D Structure for HMDB0259094 (Tilmacoxib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra