cis-2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one Rubbery 35117-86-3 35117-86-3 Rubbery Common Name :cis-2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one IUPAC Name :(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one Molecular Formula :C10H18OS SMILES :CC1CCC(C(=O)C1)C(C)(C)S Inchi :1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8+/m0/s1 Inchi Key :RVOKNSFEAOYULQ-JGVFFNPUSA-N Cas No :35117-86-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 186.31 Mass (g/mol) 186.108 Molar Refractivity 56.24 Net Charge HBD HBA 1 Rt Bonds 1 Rings 1 TPSA 55.87 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 273.09 Vapor Pressure (mmHg@25.00 °C) 0.006 Vapor Density (Air =1) Fraction Csp3 0.90 LogP 2.7 iLOGP 2.42 XLOGP3 2.31 WLOGP 2.70 MLOGP 2.30 ESOL Log S -2.38 ESOL Solubility (mg/ml) 0.769 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -3.12 Ali Solubility (mg/ml) 0.14 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.30 Silicos-IT Solubility (mg/ml) 0.94 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) -5.80 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.776 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.603 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
