Methyl 2-[[(4-methoxyphenyl)methylene]amino]benzoate
| Common Name: |
Methyl 2-[[(4-methoxyphenyl)methylene]amino]benzoate |
| IUPAC Name: |
methyl 2-[(4-methoxyphenyl)methylideneamino]benzoate |
| Molecular Formula: |
C16H15NO3 |
| SMILES: |
COC1=CC=C(C=C1)C=NC2=CC=CC=C2C(=O)OC |
| Inchi: |
1S/C16H15NO3/c1-19-13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(18)20-2/h3-11H,1-2H3 |
| Inchi Key: |
VYSXJKIBCGUXTM-UHFFFAOYSA-N |
| Cas No: |
14735-72-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
269.30 |
| Mass (g/mol) |
269.105 |
| Molar Refractivity |
77.91 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
47.89 |
| Hetero Atoms |
4 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
437.00 to 438.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.12 |
| LogP |
3.232 |
| iLOGP |
3.04 |
| XLOGP3 |
3.05 |
| WLOGP |
3.23 |
| MLOGP |
2.65 |
| ESOL Log S |
-3.55 |
| ESOL Solubility (mg/ml) |
0.077 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.72 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-5.21 |
| 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) |
-5.78 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.833 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.181 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
