cis-3-Hexenyl phenylacetate Woody Waxy Vegetable Tropical Sweet Rose Pea Melon Kiwi Honey Herbal Green Floral Bean 42436-07-7 42436-07-7 Bean Floral Green Herbal Honey Kiwi Melon Pea Rose Sweet Tropical Vegetable Waxy Woody Common Name :cis-3-Hexenyl phenylacetate IUPAC Name :[(Z)-hex-3-enyl] 2-phenylacetate Molecular Formula :C14H18O2 SMILES :CCC=CCCOC(=O)CC1=CC=CC=C1 Inchi :1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3- Inchi Key :FJKFIIYSBXHBCT-ARJAWSKDSA-N Cas No :42436-07-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 218.29 Mass (g/mol) 218.131 Molar Refractivity 65.87 Net Charge HBD HBA 2 Rt Bonds 7 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 16 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 297.00 to 299.00 Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) >1 Fraction Csp3 0.36 LogP 3.129 iLOGP 2.80 XLOGP3 3.68 WLOGP 3.13 MLOGP 3.31 ESOL Log S -3.33 ESOL Solubility (mg/ml) 0.103 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -3.92 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -4.19 Silicos-IT Solubility (mg/ml) 0.01 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.02 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.097 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.662 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 1 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
