Ethyl 2-(methylamino)benzoate
| Common Name: |
Ethyl 2-(methylamino)benzoate |
| IUPAC Name: |
ethyl 2-(methylamino)benzoate |
| Molecular Formula: |
C10H13NO2 |
| SMILES: |
CCOC(=O)C1=CC=CC=C1NC |
| Inchi: |
1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3 |
| Inchi Key: |
WBSWYVBUGLBCOV-UHFFFAOYSA-N |
| Cas No: |
35472-56-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
179.22 |
| Mass (g/mol) |
179.095 |
| Molar Refractivity |
51.83 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
38.33 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
39 |
| Boiling Point (°C@760.00mm Hg) |
278.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.009 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
1.905 |
| iLOGP |
2.00 |
| XLOGP3 |
3.24 |
| WLOGP |
1.71 |
| MLOGP |
1.94 |
| ESOL Log S |
-3.07 |
| ESOL Solubility (mg/ml) |
0.153 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.72 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.32 |
| Silicos-IT Solubility (mg/ml) |
0.09 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.09 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.869 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.719 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
