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CAS No. : | 945655-38-9 | MDL No. : | MFCD09953516 |
Formula : | C17H16N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OYXBHEIHHDRPMU-UHFFFAOYSA-N |
M.W : | 280.32 | Pubchem ID : | 52987582 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 84.23 |
TPSA : | 68.11 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.7 cm/s |
Log Po/w (iLOGP) : | 2.4 |
Log Po/w (XLOGP3) : | 3.25 |
Log Po/w (WLOGP) : | 3.6 |
Log Po/w (MLOGP) : | 2.42 |
Log Po/w (SILICOS-IT) : | 3.63 |
Consensus Log Po/w : | 3.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.89 |
Solubility : | 0.0361 mg/ml ; 0.000129 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.35 |
Solubility : | 0.0124 mg/ml ; 0.0000443 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.92 |
Solubility : | 0.000337 mg/ml ; 0.0000012 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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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