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CAS No. : | 13177-41-8 | MDL No. : | MFCD00043218 |
Formula : | C23H49NO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DIROHOMJLWMERM-UHFFFAOYSA-N |
M.W : | 419.71 | Pubchem ID : | 83205 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 21 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 123.73 |
TPSA : | 65.58 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -2.92 cm/s |
Log Po/w (iLOGP) : | 0.16 |
Log Po/w (XLOGP3) : | 8.36 |
Log Po/w (WLOGP) : | 7.34 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 6.19 |
Consensus Log Po/w : | 4.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.32 |
Solubility : | 0.0002 mg/ml ; 0.000000475 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.6 |
Solubility : | 0.000000105 mg/ml ; 0.0000000002 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.45 |
Solubility : | 0.0000015 mg/ml ; 0.0000000036 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.29 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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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