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CAS No. : | 893736-90-8 | MDL No. : | MFCD06802579 |
Formula : | C14H12O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OEXWRSFMFJAAHT-UHFFFAOYSA-N |
M.W : | 276.31 | Pubchem ID : | 20100122 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 71.93 |
TPSA : | 79.82 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 2.13 |
Log Po/w (WLOGP) : | 3.54 |
Log Po/w (MLOGP) : | 2.61 |
Log Po/w (SILICOS-IT) : | 2.2 |
Consensus Log Po/w : | 2.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.16 |
Solubility : | 0.189 mg/ml ; 0.000685 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.44 |
Solubility : | 0.101 mg/ml ; 0.000365 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.6 |
Solubility : | 0.00696 mg/ml ; 0.0000252 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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