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CAS No. : | 132089-38-4 | MDL No. : | MFCD09743714 |
Formula : | C12H9Cl2NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HVMLDBROWJVLEG-UHFFFAOYSA-N |
M.W : | 302.18 g/mol | Pubchem ID : | 15170577 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 73.66 |
TPSA : | 67.43 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.01 cm/s |
Log Po/w (iLOGP) : | 3.36 |
Log Po/w (XLOGP3) : | 4.42 |
Log Po/w (WLOGP) : | 4.29 |
Log Po/w (MLOGP) : | 2.98 |
Log Po/w (SILICOS-IT) : | 5.14 |
Consensus Log Po/w : | 4.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.69 |
Solubility : | 0.00622 mg/ml ; 0.0000206 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.55 |
Solubility : | 0.000844 mg/ml ; 0.00000279 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.51 |
Solubility : | 0.000927 mg/ml ; 0.00000307 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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