3',4'-Dimethoxyacetophenone Woody Sweet Floral 1131-62-0 1131-62-0 Floral Sweet Woody Common Name :3',4'-Dimethoxyacetophenone IUPAC Name :1-(3,4-dimethoxyphenyl)ethanone Molecular Formula :C10H12O3 SMILES :CC(=O)C1=CC(=C(C=C1)OC)OC Inchi :1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 Inchi Key :IQZLUWLMQNGTIW-UHFFFAOYSA-N Cas No :1131-62-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 180.20 Mass (g/mol) 180.079 Molar Refractivity 49.62 Net Charge HBD HBA 3 Rt Bonds 3 Rings 1 TPSA 35.53 Hetero Atoms 3 Heavy Atoms 13 Aromatic Heavy Atoms 6 Melting Point (°C) 51 Boiling Point (°C@760.00mm Hg) 286.00 to 288.00 Vapor Pressure (mmHg@25.00 °C) 0.003 Vapor Density (Air =1) Fraction Csp3 0.30 LogP 1.906 iLOGP 2.19 XLOGP3 1.44 WLOGP 1.91 MLOGP 1.13 ESOL Log S -2.01 ESOL Solubility (mg/ml) 1.77 ESOL Solubility (mol/l) 0.01 ESOL Class: esol_class Soluble Ali Log S -1.79 Ali Solubility (mg/ml) 2.91 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -2.99 Silicos-IT Solubility (mg/ml) 0.19 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) -6.38 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.889 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.484 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
