2-((3-(1,3-Benzodioxol-5-yl)-2-methylpropylidene)amino)benzoic acid methyl ester Ozone Orange Blossom Orange Leafy Green Fresh Floral Cortex 111753-60-7 111753-60-7 Cortex Floral Fresh Green Leafy Orange Orange Blossom Ozone Common Name :2-((3-(1,3-Benzodioxol-5-yl)-2-methylpropylidene)amino)benzoic acid methyl ester IUPAC Name :methyl 2-[[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]benzoate Molecular Formula :C9H17NS SMILES :CC(CC1=CC2=C(C=C1)OCO2)C=NC3=CC=CC=C3C(=O)OC Inchi :1S/C19H19NO4/c1-13(9-14-7-8-17-18(10-14)24-12-23-17)11-20-16-6-4-3-5-15(16)19(21)22-2/h3-8,10-11,13H,9,12H2,1-2H3 Inchi Key :FMKWHJXRMHLTPO-UHFFFAOYSA-N Cas No :111753-60-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 171.30 Mass (g/mol) 325.131 Molar Refractivity 57.86 Net Charge HBD HBA 1 Rt Bonds 2 Rings 3 TPSA 37.66 Hetero Atoms 5 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 491.00 to 492.00 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.89 LogP 3.783 iLOGP 2.65 XLOGP3 2.62 WLOGP 2.57 MLOGP 2.00 ESOL Log S -2.42 ESOL Solubility (mg/ml) 0.65 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -3.06 Ali Solubility (mg/ml) 0.15 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.39 Silicos-IT Solubility (mg/ml) 0.7 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) -5.48 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.94 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.661 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 Hepatotoxicity 1 Androgen Receptor Binding 0 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
