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CAS No. : | 924416-43-3 | MDL No. : | MFCD08271060 |
Formula : | C27H28N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SHHUPGSHGSNPDB-UHFFFAOYSA-N |
M.W : | 428.52 | Pubchem ID : | 16307093 |
Synonyms : |
SC-396658
|
Chemical Name : | 2-(4-Benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide |
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.26 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 128.64 |
TPSA : | 58.64 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.6 cm/s |
Log Po/w (iLOGP) : | 3.7 |
Log Po/w (XLOGP3) : | 4.67 |
Log Po/w (WLOGP) : | 3.54 |
Log Po/w (MLOGP) : | 2.68 |
Log Po/w (SILICOS-IT) : | 4.58 |
Consensus Log Po/w : | 3.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.26 |
Solubility : | 0.00235 mg/ml ; 0.00000548 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.63 |
Solubility : | 0.00101 mg/ml ; 0.00000235 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.32 |
Solubility : | 0.00000205 mg/ml ; 0.0000000048 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 2.8 |
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.