Methyl 2-[[(4-methoxyphenyl)methylene]amino]benzoate Sweet Powdery Mimosa Hawthorn Floral 14735-72-9 14735-72-9 Floral Hawthorn Mimosa Powdery Sweet Common Name :Methyl 2-[[(4-methoxyphenyl)methylene]amino]benzoate IUPAC Name :methyl 2-[(4-methoxyphenyl)methylideneamino]benzoate Molecular Formula :C16H15NO3 SMILES :COC1=CC=C(C=C1)C=NC2=CC=CC=C2C(=O)OC Inchi :1S/C16H15NO3/c1-19-13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(18)20-2/h3-11H,1-2H3 Inchi Key :VYSXJKIBCGUXTM-UHFFFAOYSA-N Cas No :14735-72-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 269.30 Mass (g/mol) 269.105 Molar Refractivity 77.91 Net Charge HBD HBA 4 Rt Bonds 5 Rings 2 TPSA 47.89 Hetero Atoms 4 Heavy Atoms 20 Aromatic Heavy Atoms 12 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 437.00 to 438.00 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.12 LogP 3.232 iLOGP 3.04 XLOGP3 3.05 WLOGP 3.23 MLOGP 2.65 ESOL Log S -3.55 ESOL Solubility (mg/ml) 0.077 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -3.72 Ali Solubility (mg/ml) 0.05 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -5.21 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) -5.78 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.833 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 1 Acute Oral Toxicity 2.181 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning Eye Irritation 1 Hepatotoxicity 1 Androgen Receptor Binding 1 Aromatase Binding 1 Estrogen Receptor Binding 1 Glucocorticoid Receptor Binding 1 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
