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Showing metabocard for Desacetyl-nitazoxanide (HMDB0060597)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 17:43:22 UTC
Update Date2019-07-23 07:14:40 UTC
HMDB IDHMDB0060597
Secondary Accession Numbers
  • HMDB60597
Metabolite Identification
Common NameDesacetyl-nitazoxanide
DescriptionDesacetyl-nitazoxanide is a metabolite of lamivudine. Lamivudine (2',3'-dideoxy-3'-thiacytidine, commonly called 3TC) is a potent nucleoside analog reverse transcriptase inhibitor (nRTI). It is marketed by GlaxoSmithKline with the brand names Zeffix, Heptovir, Epivir, and Epivir-HBV. Lamivudine has been used for treatment of chronic hepatitis B at a lower dose than for treatment of HIV. It improves the seroconversion of e-antigen positive hepatitis B and also improves histology staging of the liver. (Wikipedia )
Structure
Data?1563866080
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060597 (Desacetyl-nitazoxanide)


  Mrv0541 06151310432D          

 18 19  0  0  0  0            999 V2000
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.4394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
Download

3D MOL for HMDB0060597 (Desacetyl-nitazoxanide)

HMDB0060597
     RDKit          3D
Desacetyl-nitazoxanide
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.1938    1.5590   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.2881   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5419   -0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.0979   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    1.3853   -0.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    1.7893   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.8234   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.9986   -0.7036 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3103    2.1479   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.0968   -0.7520 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5230   -0.6087   -0.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.1120    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.8567    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.5638    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.7683    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.7406    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -1.4203    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.4660    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.5638   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779    2.8646   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.8971    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    1.3198    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -1.0556    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -2.8013    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -3.4163    0.1381 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11  4  1  0
 17 12  1  0
  3 19  1  0
  6 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 18 25  1  0
M  CHG  2   8   1  10  -1
M  END
Download

3D SDF for HMDB0060597 (Desacetyl-nitazoxanide)


  Mrv0541 06151310432D          

 18 19  0  0  0  0            999 V2000
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    0.4394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
HMDB0060597

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)

> <INCHI_KEY>
FDTZUTSGGSRHQF-UHFFFAOYSA-N

> <FORMULA>
C10H7N3O4S

> <MOLECULAR_WEIGHT>
265.245

> <EXACT_MASS>
265.015726417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.098561816195094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.210588246333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.357779652665764

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8067272289152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192500050777957

> <JCHEM_POLAR_SURFACE_AREA>
108.04

> <JCHEM_REFRACTIVITY>
64.73870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tizoxanide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060597 (Desacetyl-nitazoxanide)

HMDB0060597
     RDKit          3D
Desacetyl-nitazoxanide
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.1938    1.5590   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.2881   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5419   -0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.0979   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    1.3853   -0.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    1.7893   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.8234   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.9986   -0.7036 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.3103    2.1479   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.0968   -0.7520 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5230   -0.6087   -0.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -0.1120    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.8567    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.5638    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.7683    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.7406    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -1.4203    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.4660    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.5638   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779    2.8646   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.8971    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    1.3198    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908   -1.0556    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -2.8013    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -3.4163    0.1381 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11  4  1  0
 17 12  1  0
  3 19  1  0
  6 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
 16 24  1  0
 18 25  1  0
M  CHG  2   8   1  10  -1
M  END
Download

PDB for HMDB0060597 (Desacetyl-nitazoxanide)

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.137  11.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.470  10.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.470   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.137   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.803   8.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137   6.585   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.470   5.815   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       7.803   5.815   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.049   3.370   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.573   1.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.033   1.905   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       6.557   3.370   0.000  0.00  0.00           S+0
HETATM   15  N   UNK     0       6.128   0.659   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0       6.754  -0.748   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.596   0.820   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      11.804   8.125   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    4                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0060597 (Desacetyl-nitazoxanide)

COMPND    HMDB0060597
HETATM    1  O1  UNL     1      -0.194   1.559  -0.131  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.446   0.288  -0.073  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.676  -0.542  -0.159  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.979   0.098  -0.303  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.249   1.385  -0.363  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.476   1.789  -0.492  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.452   0.823  -0.561  1.00  0.00           C  
HETATM    8  N3  UNL     1       5.873   0.999  -0.704  1.00  0.00           N1+
HETATM    9  O2  UNL     1       6.310   2.148  -0.776  1.00  0.00           O  
HETATM   10  O3  UNL     1       6.673  -0.097  -0.752  1.00  0.00           O1-
HETATM   11  S1  UNL     1       3.523  -0.609  -0.433  1.00  0.00           S  
HETATM   12  C5  UNL     1      -1.833  -0.112   0.072  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.843   0.857   0.144  1.00  0.00           C  
HETATM   14  C7  UNL     1      -4.172   0.564   0.281  1.00  0.00           C  
HETATM   15  C8  UNL     1      -4.541  -0.768   0.352  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.573  -1.741   0.284  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.209  -1.420   0.143  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.303  -2.466   0.083  1.00  0.00           O  
HETATM   19  H1  UNL     1       0.642  -1.564  -0.129  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.778   2.865  -0.550  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.536   1.897   0.087  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.943   1.320   0.335  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.591  -1.056   0.461  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.836  -2.801   0.337  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.611  -3.416   0.138  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   19
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7   20
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   12   13   13   17
CONECT   13   14   21
CONECT   14   15   15   22
CONECT   15   16   23
CONECT   16   17   17   24
CONECT   17   18
CONECT   18   25
END
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SMILES for HMDB0060597 (Desacetyl-nitazoxanide)

OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O
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INCHI for HMDB0060597 (Desacetyl-nitazoxanide)

InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H7N3O4S
Average Molecular Weight265.245
Monoisotopic Molecular Weight265.015726417
IUPAC Name2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
Traditional Nametizoxanide
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)
InChI KeyFDTZUTSGGSRHQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylamides
Alternative Parents
Substituents
  • Salicylamide
  • Benzamide
  • Nitroaromatic compound
  • Benzoyl
  • Nitrothiazole
  • 2,5-disubstituted 1,3-thiazole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Azole
  • Heteroaromatic compound
  • Thiazole
  • Vinylogous acid
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Organic zwitterion
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
Water Solubility0.042 g/LALOGPS
logP2ALOGPS
logP2.21ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.04 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.74 m³·mol⁻¹ChemAxon
Polarizability24.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.09531661259
DarkChem[M-H]-153.80331661259
DeepCCS[M+H]+149.31630932474
DeepCCS[M-H]-146.05630932474
DeepCCS[M-2H]-181.30930932474
DeepCCS[M+Na]+157.57330932474
AllCCS[M+H]+155.732859911
AllCCS[M+H-H2O]+151.932859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.132859911
AllCCS[M-H]-153.932859911
AllCCS[M+Na-2H]-153.532859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Desacetyl-nitazoxanideOC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O3570.1Standard polar33892256
Desacetyl-nitazoxanideOC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O2560.6Standard non polar33892256
Desacetyl-nitazoxanideOC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O2564.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Desacetyl-nitazoxanide,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)NC1=NC=C([N+](=O)[O-])S12555.8Semi standard non polar33892256
Desacetyl-nitazoxanide,1TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1O)C1=NC=C([N+](=O)[O-])S12370.8Semi standard non polar33892256
Desacetyl-nitazoxanide,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)N(C1=NC=C([N+](=O)[O-])S1)[Si](C)(C)C2416.1Semi standard non polar33892256
Desacetyl-nitazoxanide,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)N(C1=NC=C([N+](=O)[O-])S1)[Si](C)(C)C2408.9Standard non polar33892256
Desacetyl-nitazoxanide,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)N(C1=NC=C([N+](=O)[O-])S1)[Si](C)(C)C2996.2Standard polar33892256
Desacetyl-nitazoxanide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NC1=NC=C([N+](=O)[O-])S12820.5Semi standard non polar33892256
Desacetyl-nitazoxanide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1O)C1=NC=C([N+](=O)[O-])S12638.3Semi standard non polar33892256
Desacetyl-nitazoxanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(C1=NC=C([N+](=O)[O-])S1)[Si](C)(C)C(C)(C)C2890.7Semi standard non polar33892256
Desacetyl-nitazoxanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(C1=NC=C([N+](=O)[O-])S1)[Si](C)(C)C(C)(C)C2824.9Standard non polar33892256
Desacetyl-nitazoxanide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(C1=NC=C([N+](=O)[O-])S1)[Si](C)(C)C(C)(C)C3137.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Desacetyl-nitazoxanide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9510000000-cfabe33d6048d7a80d4a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desacetyl-nitazoxanide GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9810000000-66e8fba28bfba446bc012017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desacetyl-nitazoxanide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desacetyl-nitazoxanide 10V, Positive-QTOFsplash10-014i-0390000000-8ab032978b864510363b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desacetyl-nitazoxanide 20V, Positive-QTOFsplash10-00xs-0930000000-33dfa1221d0eb554b8a42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desacetyl-nitazoxanide 40V, Positive-QTOFsplash10-006x-9300000000-b0631aa65eb8f3014dd82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desacetyl-nitazoxanide 10V, Negative-QTOFsplash10-03di-0090000000-b5ea2a0a2fe54b693ad82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desacetyl-nitazoxanide 20V, Negative-QTOFsplash10-03di-2190000000-9f819010e0cd7df98c882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desacetyl-nitazoxanide 40V, Negative-QTOFsplash10-014l-9310000000-9d440f27de7c7690b1d52017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTizoxanide
METLIN IDNot Available
PubChem Compound394397
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 ReferencesNot Available