4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-yl acetate Spices 33522-69-9 33522-69-9 Spices Common Name : 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-yl acetate IUPAC Name : (4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate Molecular Formula : C12H18O2 SMILES : CC1=CC(C2CC1C2(C)C)OC(=O)C Inchi : 1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3 Inchi Key : OZBFUQLOVFXDNK-UHFFFAOYSA-N Cas No : 33522-69-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 194.27 Mass (g/mol) 194.131 Molar Refractivity 56.12 Net Charge HBD HBA 2 Rt Bonds 2 Rings 3 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 232.00 to 233.00 Vapor Pressure (mmHg@25.00 °C) 0.06 Vapor Density (Air =1) Fraction Csp3 0.75 LogP 2.54 iLOGP 2.53 XLOGP3 3.73 WLOGP 2.54 MLOGP 2.65 ESOL Log S -3.26 ESOL Solubility (mg/ml) 0.106 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.97 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.11 Silicos-IT Solubility (mg/ml) 1.51 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) -4.84 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.47 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.28 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 1 OCT2 inhibitor 0