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CAS No. : | 1233932-12-1 | MDL No. : | MFCD16250702 |
Formula : | C15H19NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VOMHDOIRSYDCPL-UHFFFAOYSA-N |
M.W : | 261.32 | Pubchem ID : | 68894253 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 76.43 |
TPSA : | 46.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 1.94 |
Log Po/w (WLOGP) : | 2.23 |
Log Po/w (MLOGP) : | 1.85 |
Log Po/w (SILICOS-IT) : | 2.13 |
Consensus Log Po/w : | 2.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.65 |
Solubility : | 0.582 mg/ml ; 0.00223 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.54 |
Solubility : | 0.748 mg/ml ; 0.00286 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.42 |
Solubility : | 0.0991 mg/ml ; 0.000379 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P273 | UN#: | N/A |
Hazard Statements: | H302-H412 | Packing Group: | N/A |
GHS Pictogram: |
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