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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:59:40 UTC

Update Date

2021-09-26 23:03:43 UTC

HMDB ID

HMDB0251624

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Droxicam

Description

Droxicam belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review a significant number of articles have been published on Droxicam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Droxicam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Droxicam 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

HMDB0251624
     RDKit          3D
Droxicam
 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.5904   -2.8622   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.6201   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.4804   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.7104    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.6976    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.5768    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.5396    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.4355   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.3411   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.6936    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -0.7907    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    0.1763   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.1986   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.2592   -0.8858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.6114   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.6850   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.9573    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    2.2155    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    2.5115    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.5797    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.3404    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.0368    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.5402   -0.4979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3409   -2.5561    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.9215   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.5836   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -2.7709   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.3417   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.4784    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -1.6175    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    0.1286   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.9674   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    2.9808    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.4856    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    1.7960    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.3813    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23  2  1  0
 15  3  1  0
 22 17  1  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

  Mrv1572010211512032D          

 25 28  0  0  0  0            999 V2000
   -2.8621   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -1.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    2.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.4233    0.0000 O   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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  8 22  1  0  0  0  0
 11 23  2  0  0  0  0
  7 24  2  0  0  0  0
 25  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251624

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3

> <INCHI_KEY>
OEHFRZLKGRKFAS-UHFFFAOYSA-N

> <FORMULA>
C16H11N3O5S

> <MOLECULAR_WEIGHT>
357.34

> <EXACT_MASS>
357.04194164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90424365086637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-5-(pyridin-2-yl)-3-oxa-9λ⁶-thia-5,8-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2(7),10,12-tetraene-4,6,9,9-tetrone

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.225030268

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9241416057971596

> <JCHEM_POLAR_SURFACE_AREA>
96.88

> <JCHEM_REFRACTIVITY>
88.19089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxicam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251624
     RDKit          3D
Droxicam
 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.5904   -2.8622   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.6201   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.4804   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.7104    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.6976    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.5768    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.5396    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.4355   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.3411   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.6936    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -0.7907    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    0.1763   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.1986   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.2592   -0.8858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.6114   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.6850   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.9573    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    2.2155    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    2.5115    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.5797    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.3404    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.0368    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.5402   -0.4979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3409   -2.5561    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.9215   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.5836   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -2.7709   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.3417   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.4784    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -1.6175    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    0.1286   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.9674   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    2.9808    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.4856    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    1.7960    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.3813    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23  2  1  0
 15  3  1  0
 22 17  1  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 21-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-15         0                                  
HETATM    1  C   UNK     0      -5.343  -0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.343  -2.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.009  -3.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.675  -2.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.675  -0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.009  -0.110   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.342  -3.190   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0      -0.008  -2.420   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.008  -0.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.342  -0.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.326  -0.110   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.326   1.430   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.008   2.200   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.342   1.430   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.682   2.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.009   1.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.343   2.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.342   3.758   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.016   4.523   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.682   3.753   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -0.008   3.740   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.309  -3.180   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.682  -0.893   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.111  -4.523   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.572  -4.523   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   24   25                                             
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5   14                                                  
CONECT   11    9   12   23                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   10                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0251624
HETATM    1  C1  UNL     1      -0.590  -2.862  -1.073  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.223  -1.620  -0.622  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.445  -0.480  -0.285  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.985   0.710   0.137  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.147   1.698   0.420  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.141   1.577   0.312  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.907   2.540   0.590  1.00  0.00           O  
HETATM    8  N2  UNL     1       1.716   0.436  -0.096  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.128   0.341  -0.201  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.787  -0.694   0.401  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.178  -0.791   0.300  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.864   0.176  -0.418  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.167   1.199  -1.008  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.806   1.259  -0.886  1.00  0.00           N  
HETATM   15  C10 UNL     1       0.944  -0.611  -0.402  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.456  -1.685  -0.784  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.413   0.957   0.294  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.848   2.216   0.731  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.171   2.512   0.896  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.151   1.580   0.639  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.697   0.340   0.208  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.377   0.037   0.041  1.00  0.00           C  
HETATM   23  S1  UNL     1      -2.940  -1.540  -0.498  1.00  0.00           S  
HETATM   24  O4  UNL     1      -3.341  -2.556   0.567  1.00  0.00           O  
HETATM   25  O5  UNL     1      -3.602  -1.921  -1.792  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.445  -3.584  -1.308  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.061  -2.771  -2.027  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.022  -3.342  -0.301  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.291  -1.478   0.976  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.691  -1.617   0.783  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.948   0.129  -0.515  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.688   1.967  -1.575  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.112   2.981   0.945  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.497   3.486   1.233  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.185   1.796   0.764  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.502  -0.381   0.012  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   23
CONECT    3    4    4   15
CONECT    4    5   17
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   15   16   16
CONECT   17   18   18   22
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   22   23
CONECT   23   24   24   25   25
END

HMDB0251624
     RDKit          3D
Droxicam
 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.5904   -2.8622   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.6201   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.4804   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.7104    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.6976    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.5768    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.5396    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.4355   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.3411   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.6936    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -0.7907    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    0.1763   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.1986   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.2592   -0.8858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.6114   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.6850   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.9573    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    2.2155    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    2.5115    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.5797    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.3404    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.0368    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.5402   -0.4979 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.3409   -2.5561    0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.9215   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.5836   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -2.7709   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.3417   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.4784    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -1.6175    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    0.1286   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.9674   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    2.9808    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.4856    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    1.7960    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.3813    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23  2  1  0
 15  3  1  0
 22 17  1  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Droxicamum	ChEBI
5-Methyl-3-(2-pyridyl)-2H,5H-1,3-oxazino(5,6-c)(1,2)benzothiazine-2,4(3H)dione-6,6-dioxide	MeSH

Chemical Formula

C₁₆H₁₁N₃O₅S

Average Molecular Weight

357.34

Monoisotopic Molecular Weight

357.04194164

IUPAC Name

8-methyl-5-(pyridin-2-yl)-3-oxa-9λ⁶-thia-5,8-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2(7),10,12-tetraene-4,6,9,9-tetrone

Traditional Name

droxicam

CAS Registry Number

Not Available

SMILES

CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O

InChI Identifier

InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3

InChI Key

OEHFRZLKGRKFAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Benzothiazine
Pyridine
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Lactam
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:76133 )
pyridines (CHEBI:76133 )
ring assembly (CHEBI:76133 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251624)

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	1.75	ALOGPS
logP	1.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	0.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	96.88 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.19 m³·mol⁻¹	ChemAxon
Polarizability	33.9 Å³	ChemAxon
Number of Rings	4	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]+	172.179	30932474
DeepCCS	[M-H]-	169.821	30932474
DeepCCS	[M-2H]-	203.261	30932474
DeepCCS	[M+Na]+	178.489	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	175.8	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Droxicam	CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O	4075.0	Standard polar	33892256
Droxicam	CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O	3251.0	Standard non polar	33892256
Droxicam	CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O	3160.8	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 - Droxicam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2933000000-5f186fed75038151cdf4	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Droxicam 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 - Droxicam 10V, Positive-QTOF	splash10-0a4i-0009000000-44e53a5fed6333e1be64	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 20V, Positive-QTOF	splash10-052f-1906000000-d955340dbcbc2868d7c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 40V, Positive-QTOF	splash10-000i-6391000000-4d97d31acf01c048fb60	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 10V, Negative-QTOF	splash10-0a4i-0109000000-37ed309bbeaead578a1b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 20V, Negative-QTOF	splash10-0aor-0419000000-4a7b3a4ddae34e8cdcf9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 40V, Negative-QTOF	splash10-014i-8900000000-b3d59e2e1555096a6e4b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 10V, Positive-QTOF	splash10-0a4i-0009000000-a96da19e27bea0cca573	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 20V, Positive-QTOF	splash10-0a4i-0009000000-a96da19e27bea0cca573	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 40V, Positive-QTOF	splash10-006x-0591000000-3059e04428b2f740cfcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 10V, Negative-QTOF	splash10-052f-0098000000-84c24beec504b3924d73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 20V, Negative-QTOF	splash10-0006-0090000000-d812e2a9c56ba8f852f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Droxicam 40V, Negative-QTOF	splash10-014l-1191000000-c4f5f125d741d03fb610	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

DB09215

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Droxicam

METLIN ID

Not Available

PubChem Compound

65679

PDB ID

Not Available

ChEBI ID

76133

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 Droxicam (HMDB0251624)

MOL for HMDB0251624 (Droxicam)

3D MOL for HMDB0251624 (Droxicam)

3D SDF for HMDB0251624 (Droxicam)

3D-SDF for HMDB0251624 (Droxicam)

PDB for HMDB0251624 (Droxicam)

3D PDB for HMDB0251624 (Droxicam)

SMILES for HMDB0251624 (Droxicam)

INCHI for HMDB0251624 (Droxicam)

Structure for HMDB0251624 (Droxicam)

3D Structure for HMDB0251624 (Droxicam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra