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CAS No. : | 2901-76-0 | MDL No. : | MFCD00037252 |
Formula : | C16H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NPKISZUVEBESJI-UHFFFAOYSA-N |
M.W : | 269.30 | Pubchem ID : | 273362 |
Synonyms : |
|
Chemical Name : | 2-Benzamido-3-phenylpropanoic acid |
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 75.31 |
TPSA : | 66.4 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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.11 |
Log Po/w (MLOGP) : | 2.52 |
Log Po/w (SILICOS-IT) : | 2.45 |
Consensus Log Po/w : | 2.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -3.19 |
Solubility : | 0.174 mg/ml ; 0.000647 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.63 |
Solubility : | 0.0627 mg/ml ; 0.000233 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.74 |
Solubility : | 0.00488 mg/ml ; 0.0000181 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
[ 101399-39-7 ]
2-(4-Aminobenzamido)-3-phenylpropanoic acid
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