Methyl 2-[(2-methylpentylidene)amino]benzoate
| Common Name: |
Methyl 2-[(2-methylpentylidene)amino]benzoate |
| IUPAC Name: |
methyl 2-(2-methylpentylideneamino)benzoate |
| Molecular Formula: |
C14H19NO2 |
| SMILES: |
CCCC(C)C=NC1=CC=CC=C1C(=O)OC |
| Inchi: |
1S/C14H19NO2/c1-4-7-11(2)10-15-13-9-6-5-8-12(13)14(16)17-3/h5-6,8-11H,4,7H2,1-3H3 |
| Inchi Key: |
DLMYZQZLWRLQNN-UHFFFAOYSA-N |
| Cas No: |
50607-64-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
233.31 |
| Mass (g/mol) |
233.142 |
| Molar Refractivity |
70.97 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
38.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
350.00 to 351.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.43 |
| LogP |
3.612 |
| iLOGP |
3.05 |
| XLOGP3 |
3.36 |
| WLOGP |
3.61 |
| MLOGP |
2.96 |
| ESOL Log S |
-3.27 |
| ESOL Solubility (mg/ml) |
0.126 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.85 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.21 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-5.34 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.81 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.241 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| 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 |
