4-Methyl-3-sulfanylpentan-2-one Berry 75832-79-0 75832-79-0 Berry Common Name :4-Methyl-3-sulfanylpentan-2-one IUPAC Name :4-methyl-3-sulfanylpentan-2-one Molecular Formula :C14H20O2 SMILES :CC(C)C(C(=O)C)S Inchi :1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3 Inchi Key :GVDXJPHOFKMDJV-UHFFFAOYSA-N Cas No :75832-79-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 220.31 Mass (g/mol) 132.061 Molar Refractivity 63.88 Net Charge HBD HBA 2 Rt Bonds 2 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 16 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 168 Vapor Pressure (mmHg@25.00 °C) 1.7 Vapor Density (Air =1) Fraction Csp3 0.79 LogP 1.53 iLOGP 2.59 XLOGP3 2.64 WLOGP 2.79 MLOGP 3.19 ESOL Log S -2.74 ESOL Solubility (mg/ml) 0.404 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -2.84 Ali Solubility (mg/ml) 0.32 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.12 Silicos-IT Solubility (mg/ml) 1.66 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) -5.77 Bioavailability Score 0.55 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 0.61 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.92 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
