Methyl 2-[cinnamylideneamino]benzoate
| Common Name: |
Methyl 2-[cinnamylideneamino]benzoate |
| IUPAC Name: |
methyl 2-[[(E)-3-phenylprop-2-enylidene]amino]benzoate |
| Molecular Formula: |
C17H15NO2 |
| SMILES: |
COC(=O)C1=CC=CC=C1N=CC=CC2=CC=CC=C2 |
| Inchi: |
1S/C17H15NO2/c1-20-17(19)15-11-5-6-12-16(15)18-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3/b10-7+,18-13? |
| Inchi Key: |
OOJFPYZBLJTFST-XKBVOMFJSA-N |
| Cas No: |
94386-48-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
265.31 |
| Mass (g/mol) |
265.11 |
| Molar Refractivity |
81.35 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
434.00 to 435.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.06 |
| LogP |
3.889 |
| iLOGP |
3.02 |
| XLOGP3 |
3.50 |
| WLOGP |
3.78 |
| MLOGP |
3.40 |
| ESOL Log S |
-3.80 |
| ESOL Solubility (mg/ml) |
0.042 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.00 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-5.17 |
| 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) |
-5.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.742 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.829 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
