4-Acetyl-1-methylcyclohexene Spices 70286-20-3 70286-20-3 Spices Common Name :4-Acetyl-1-methylcyclohexene IUPAC Name :1-(4-methylcyclohex-3-en-1-yl)ethanone Molecular Formula :C9H14O SMILES :CC1=CCC(CC1)C(=O)C Inchi :1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3 Inchi Key :HOBBEYSRFFJETF-UHFFFAOYSA-N Cas No :70286-20-3
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 138.21 Mass (g/mol) 138.104 Molar Refractivity 42.99 Net Charge HBD HBA 1 Rt Bonds 1 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 189.5 Vapor Pressure (mmHg@25.00 °C) 0.6 Vapor Density (Air =1) Fraction Csp3 0.67 LogP 2.322 iLOGP 2.11 XLOGP3 1.34 WLOGP 2.32 MLOGP 1.89 ESOL Log S -1.48 ESOL Solubility (mg/ml) 4.63 ESOL Solubility (mol/l) 0.034 ESOL Class: esol_class Very soluble Ali Log S -1.30 Ali Solubility (mg/ml) 6.92 Ali Solubility (mol/l) 0.05 Ali Class Very soluble Silicos-IT LogSw -1.76 Silicos-IT Solubility (mg/ml) 2.4 Silicos-IT Solubility (mol/l) 0.02 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.19 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.482 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.741 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
