Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester
| Common Name: |
Benzoic acid, 2-[(2-phenylethylidene)amino]-, methyl ester |
| IUPAC Name: |
methyl 2-(2-phenylethylideneamino)benzoate |
| Molecular Formula: |
C16H15NO2 |
| SMILES: |
COC(=O)C1=CC=CC=C1N=CCC2=CC=CC=C2 |
| Inchi: |
1S/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3 |
| Inchi Key: |
UTUBQSIVMXUACR-UHFFFAOYSA-N |
| Cas No: |
67785-76-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
253.30 |
| Mass (g/mol) |
253.11 |
| Molar Refractivity |
76.22 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
414.00 to 415.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.12 |
| LogP |
3.418 |
| iLOGP |
2.59 |
| XLOGP3 |
3.01 |
| WLOGP |
3.42 |
| MLOGP |
3.23 |
| ESOL Log S |
-3.44 |
| ESOL Solubility (mg/ml) |
0.091 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.49 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-5.49 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.783 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.322 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
