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CAS No. : | 1284848-13-0 | MDL No. : | MFCD15730118 |
Formula : | C17H18N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RDDGHGSFCUIHLX-UHFFFAOYSA-N |
M.W : | 314.40 | Pubchem ID : | 53212209 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 90.14 |
TPSA : | 83.36 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.54 cm/s |
Log Po/w (iLOGP) : | 2.85 |
Log Po/w (XLOGP3) : | 5.18 |
Log Po/w (WLOGP) : | 4.39 |
Log Po/w (MLOGP) : | 3.54 |
Log Po/w (SILICOS-IT) : | 4.3 |
Consensus Log Po/w : | 4.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -5.33 |
Solubility : | 0.00149 mg/ml ; 0.00000472 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.68 |
Solubility : | 0.0000661 mg/ml ; 0.00000021 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -4.83 |
Solubility : | 0.0047 mg/ml ; 0.000015 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.16 |
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: |
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