Benzoic acid, 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, methyl ester Sweet Spices Powdery Mimosa Hawthorn Green Floral Cortex Anisic 111753-62-9 111753-62-9 Anisic Cortex Floral Green Hawthorn Mimosa Powdery Spices Sweet Common Name :Benzoic acid, 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, methyl ester IUPAC Name :methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate Molecular Formula :C19H28O2 SMILES :CC(CC1=CC=C(C=C1)OC)C=NC2=CC=CC=C2C(=O)OC Inchi :1S/C19H21NO3/c1-14(12-15-8-10-16(22-2)11-9-15)13-20-18-7-5-4-6-17(18)19(21)23-3/h4-11,13-14H,12H2,1-3H3 Inchi Key :DCVGBQPSFNIPPI-UHFFFAOYSA-N Cas No :111753-62-9
Name Value Lipinski Violations 1 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 288.42 Mass (g/mol) 311.152 Molar Refractivity 87.00 Net Charge HBD HBA 2 Rt Bonds 1 Rings 2 TPSA 18.46 Hetero Atoms 4 Heavy Atoms 21 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 465.00 to 466.00 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.68 LogP 4.063 iLOGP 3.78 XLOGP3 5.08 WLOGP 4.54 MLOGP 4.17 ESOL Log S -4.97 ESOL Solubility (mg/ml) 0.003 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Moderately soluble Ali Log S -5.21 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -5.87 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) -4.45 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.86 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 1 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.715 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning Eye Irritation 0 Hepatotoxicity 1 Androgen Receptor Binding 1 Aromatase Binding 1 Estrogen Receptor Binding 1 Glucocorticoid Receptor Binding 0 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
