cis-3-Tert-Butylcyclohexyl acetate Woody Orris Fresh Floral Camphor 20298-72-0 20298-72-0 Camphor Floral Fresh Orris Woody Common Name :cis-3-Tert-Butylcyclohexyl acetate IUPAC Name :[(1S,3R)-3-tert-butylcyclohexyl] acetate Molecular Formula :C15H24 SMILES :CC(=O)OC1CCCC(C1)C(C)(C)C Inchi :1S/C12H22O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m1/s1 Inchi Key :NHUNEDUXIBOQML-MNOVXSKESA-N Cas No :20298-72-0
Name Value Lipinski Violations 1 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 204.35 Mass (g/mol) 198.162 Molar Refractivity 68.78 Net Charge HBD HBA 0 Rt Bonds 0 Rings 1 TPSA 0.00 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 222.00 to 223.00 Vapor Pressure (mmHg@25.00 °C) 0.103 Vapor Density (Air =1) Fraction Csp3 0.73 LogP 3.154 iLOGP 3.28 XLOGP3 4.14 WLOGP 4.73 MLOGP 4.63 ESOL Log S -3.72 ESOL Solubility (mg/ml) 0.039 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -3.85 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.52 Silicos-IT Solubility (mg/ml) 0.06 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption Low BBB Permeable 0 PgP Substrate 0 Log Kp (cm/s) -4.61 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.882 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.715 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
