Methyl 2-(dimethylamino)benzoate Petitgrain Orange Leafy Fruity 10072-05-6 10072-05-6 Fruity Leafy Orange Petitgrain Common Name :Methyl 2-(dimethylamino)benzoate IUPAC Name :methyl 2-(dimethylamino)benzoate Molecular Formula :C10H13NO2 SMILES :CN(C)C1=CC=CC=C1C(=O)OC Inchi :1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3 Inchi Key :ZCNSBHAIPOWHJE-UHFFFAOYSA-N Cas No :10072-05-6
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 51.93 Net Charge HBD HBA 2 Rt Bonds 3 Rings 1 TPSA 29.54 Hetero Atoms 3 Heavy Atoms 13 Aromatic Heavy Atoms 6 Melting Point (°C) 18.00 Boiling Point (°C@760.00mm Hg) 264.00 to 265.00 Vapor Pressure (mmHg@25.00 °C) 0.01 Vapor Density (Air =1) Fraction Csp3 0.30 LogP 1.539 iLOGP 2.29 XLOGP3 2.13 WLOGP 1.54 MLOGP 1.94 ESOL Log S -2.44 ESOL Solubility (mg/ml) 0.656 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -2.38 Ali Solubility (mg/ml) 0.74 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.58 Silicos-IT Solubility (mg/ml) 0.47 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) -5.88 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.764 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.021 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 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
