1-(3,3-Dimethylcyclohexyl)ethyl acetate Rose Musk Geranium Fruity Floral 25225-10-9 25225-10-9 Floral Fruity Geranium Musk Rose Common Name :1-(3,3-Dimethylcyclohexyl)ethyl acetate IUPAC Name :1-(3,3-dimethylcyclohexyl)ethyl acetate Molecular Formula :C12H22O2 SMILES :CC(C1CCCC(C1)(C)C)OC(=O)C Inchi :1S/C12H22O2/c1-9(14-10(2)13)11-6-5-7-12(3,4)8-11/h9,11H,5-8H2,1-4H3 Inchi Key :YWVSYRJWCROMKO-UHFFFAOYSA-N Cas No :25225-10-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 198.30 Mass (g/mol) 198.162 Molar Refractivity 58.71 Net Charge HBD HBA 2 Rt Bonds 3 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 221.5 Vapor Pressure (mmHg@25.00 °C) 0.107 Vapor Density (Air =1) Fraction Csp3 0.92 LogP 3.154 iLOGP 2.74 XLOGP3 3.57 WLOGP 3.15 MLOGP 2.76 ESOL Log S -3.12 ESOL Solubility (mg/ml) 0.15 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.81 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.60 Silicos-IT Solubility (mg/ml) 0.5 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) -4.97 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.045 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.783 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
