3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester Saffron Rose Fruity Floral 815580-59-7 815580-59-7 Floral Fruity Rose Saffron Common Name :3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester IUPAC Name :methyl 2,6,6-trimethylcyclohex-3-ene-1-carboxylate Molecular Formula :C12H20O2 SMILES :CC1C=CCC(C1C(=O)OC)(C)C Inchi :1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h5-6,8-9H,7H2,1-4H3 Inchi Key :OENXQYZXKNBMLM-UHFFFAOYSA-N Cas No :815580-59-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 196.29 Mass (g/mol) 182.131 Molar Refractivity 58.49 Net Charge HBD HBA 2 Rt Bonds 6 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.75 LogP 2.398 iLOGP 2.92 XLOGP3 3.64 WLOGP 3.22 MLOGP 2.65 ESOL Log S -2.95 ESOL Solubility (mg/ml) 0.218 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.88 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.89 Silicos-IT Solubility (mg/ml) 0.25 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) -4.91 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.856 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.679 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
