cis-2-Tert-Butylcyclohexyl acetate Woody Spices Marjoram Limonene Fruity Fir needle Citrus Camphor Bergamot 20298-69-5 20298-69-5 Bergamot Camphor Citrus Fir needle Fruity Limonene Marjoram Spices Woody Strength :medium Threshold :14
Common Name :cis-2-Tert-Butylcyclohexyl acetate IUPAC Name :[(1R,2R)-2-tert-butylcyclohexyl] acetate Molecular Formula :C12H22O2 SMILES :CC(=O)OC1CCCCC1C(C)(C)C Inchi :1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m0/s1 Inchi Key :FINOAUDUYKVGDS-WDEREUQCSA-N Cas No :20298-69-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 198.30 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) 222.22 Vapor Pressure (mmHg@25.00 °C) 0.103 Vapor Density (Air =1) Fraction Csp3 0.92 LogP 3.154 iLOGP 2.64 XLOGP3 3.55 WLOGP 3.15 MLOGP 2.76 ESOL Log S -3.11 ESOL Solubility (mg/ml) 0.155 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.79 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.38 Silicos-IT Solubility (mg/ml) 0.83 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) -4.99 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.797 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.689 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
