Methyl 2-(octylideneamino)benzoate Oily Grape Fresh Floral Fatty/ Oily Fatty 67801-44-9 67801-44-9 Fatty Fatty/ Oily Floral Fresh Grape Oily Common Name :Methyl 2-(octylideneamino)benzoate IUPAC Name :methyl 2-(octylideneamino)benzoate Molecular Formula :C16H23NO2 SMILES :CCCCCCCC=NC1=CC=CC=C1C(=O)OC Inchi :1S/C16H23NO2/c1-3-4-5-6-7-10-13-17-15-12-9-8-11-14(15)16(18)19-2/h8-9,11-13H,3-7,10H2,1-2H3 Inchi Key :YHXKDPQWWGRLRC-UHFFFAOYSA-N Cas No :67801-44-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 261.36 Mass (g/mol) 261.173 Molar Refractivity 80.58 Net Charge HBD HBA 3 Rt Bonds 9 Rings 1 TPSA 38.66 Hetero Atoms 3 Heavy Atoms 19 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 380.00 to 381.00 Vapor Pressure (mmHg@25.00 °C) 0 Vapor Density (Air =1) Fraction Csp3 0.50 LogP 4.536 iLOGP 3.60 XLOGP3 4.41 WLOGP 4.54 MLOGP 3.47 ESOL Log S -3.88 ESOL Solubility (mg/ml) 0.035 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.94 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -5.39 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) -4.76 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.971 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.689 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 1 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 1 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
