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CAS No. : | 886497-09-2 | MDL No. : | MFCD06740125 |
Formula : | C13H17NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PMSJSQLGRJYBQX-UHFFFAOYSA-N |
M.W : | 235.28 | Pubchem ID : | 7148398 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 68.41 |
TPSA : | 38.77 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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 1.24 |
Log Po/w (MLOGP) : | 1.54 |
Log Po/w (SILICOS-IT) : | 2.29 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.55 |
Solubility : | 0.659 mg/ml ; 0.0028 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.33 |
Solubility : | 1.11 mg/ml ; 0.00471 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.05 |
Solubility : | 0.208 mg/ml ; 0.000883 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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