Acetic acid, (cyclohexyloxy)-, 2-propenyl ester Woody Spices Pineapple Leafy Herbal Green Galbanum Fruity 68901-15-5 68901-15-5 Fruity Galbanum Green Herbal Leafy Pineapple Spices Woody Common Name :Acetic acid, (cyclohexyloxy)-, 2-propenyl ester IUPAC Name :prop-2-enyl 2-cyclohexyloxyacetate Molecular Formula :C11H18O3 SMILES :C=CCOC(=O)COC1CCCCC1 Inchi :1S/C11H18O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2,10H,1,3-9H2 Inchi Key :MBUYSYKXSMTIPP-UHFFFAOYSA-N Cas No :68901-15-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 198.26 Mass (g/mol) 198.126 Molar Refractivity 54.77 Net Charge HBD HBA 3 Rt Bonds 6 Rings 1 TPSA 35.53 Hetero Atoms 3 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 282.00 to 283.00 Vapor Pressure (mmHg@25.00 °C) 0.003 Vapor Density (Air =1) Fraction Csp3 0.73 LogP 2.065 iLOGP 2.89 XLOGP3 2.45 WLOGP 2.06 MLOGP 1.49 ESOL Log S -2.22 ESOL Solubility (mg/ml) 1.2 ESOL Solubility (mol/l) 0.006 ESOL Class: esol_class Soluble Ali Log S -2.84 Ali Solubility (mg/ml) 0.29 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.01 Silicos-IT Solubility (mg/ml) 1.96 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.77 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.542 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 3.171 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
