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CAS No. : | 55981-09-4 | MDL No. : | MFCD00416599 |
Formula : | C12H9N3O5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YQNQNVDNTFHQSW-UHFFFAOYSA-N |
M.W : | 307.28 | Pubchem ID : | 41684 |
Synonyms : |
NTZ;NSC 697855;Nitazoxanide, Alinia, Colufase, Daxon, Nitazoxamide
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 76.65 |
TPSA : | 142.35 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 0.9 |
Log Po/w (XLOGP3) : | 2.04 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | -0.09 |
Log Po/w (SILICOS-IT) : | 0.49 |
Consensus Log Po/w : | 1.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.02 |
Solubility : | 0.292 mg/ml ; 0.000951 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.66 |
Solubility : | 0.00676 mg/ml ; 0.000022 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.25 |
Solubility : | 0.171 mg/ml ; 0.000557 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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