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CAS No. : | 318515-70-7 | MDL No. : | MFCD02955394 |
Formula : | C19H25N3O6S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QPESVQUXCCFSRB-UHFFFAOYSA-N |
M.W : | 423.48 | Pubchem ID : | 25040579 |
Synonyms : |
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 109.67 |
TPSA : | 130.26 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.34 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 2.18 |
Log Po/w (WLOGP) : | 2.64 |
Log Po/w (MLOGP) : | 0.78 |
Log Po/w (SILICOS-IT) : | 1.26 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.27 |
Solubility : | 0.229 mg/ml ; 0.000542 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.55 |
Solubility : | 0.012 mg/ml ; 0.0000283 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.05 |
Solubility : | 0.00377 mg/ml ; 0.00000891 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H317-H319 | Packing Group: | N/A |
GHS Pictogram: |
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