Ethyl 2-(methylamino)benzoate Sweet Petitgrain Mandarin Grape Fruity 35472-56-1 35472-56-1 Fruity Grape Mandarin Petitgrain Sweet 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
