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CAS No. : | 96449-93-3 | MDL No. : | MFCD02625781 |
Formula : | C13H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 233.26 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.92 |
TPSA : | 57.61 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) : | -7.11 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 0.98 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 1.47 |
Consensus Log Po/w : | 1.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -1.89 |
Solubility : | 3.0 mg/ml ; 0.0128 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.65 |
Solubility : | 5.18 mg/ml ; 0.0222 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.32 |
Solubility : | 1.12 mg/ml ; 0.00481 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.31 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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