3-Hexanone, 5-mercapto-5-methyl- Water Tropical Grape Fruity Earthy/ Musty Earthy Citrus 851768-51-9 851768-51-9 Citrus Earthy Earthy/ Musty Fruity Grape Tropical Water Common Name :3-Hexanone, 5-mercapto-5-methyl- IUPAC Name :5-methyl-5-sulfanylhexan-3-one Molecular Formula :C12H16O SMILES :CCC(=O)CC(C)(C)S Inchi :1S/C7H14OS/c1-4-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3 Inchi Key :KTTLFUWDFUJAKG-UHFFFAOYSA-N Cas No :851768-51-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 176.25 Mass (g/mol) 146.077 Molar Refractivity 54.55 Net Charge HBD 1 HBA 1 Rt Bonds 1 Rings TPSA 20.23 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 198.78 Vapor Pressure (mmHg@25.00 °C) 0.353 Vapor Density (Air =1) Fraction Csp3 0.50 LogP 2.064 iLOGP 2.36 XLOGP3 2.55 WLOGP 2.09 MLOGP 2.67 ESOL Log S -2.81 ESOL Solubility (mg/ml) 0.27 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -2.62 Ali Solubility (mg/ml) 0.42 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.82 Silicos-IT Solubility (mg/ml) 0.03 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) -5.56 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.352 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 1 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.861 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
