2-Methyl-1-methylsulfanylbut-2-ene Roasted Meaty Cooked 89534-74-7 89534-74-7 Cooked Meaty Roasted Common Name : 2-Methyl-1-methylsulfanylbut-2-ene IUPAC Name : 2-methyl-1-methylsulfanylbut-2-ene Molecular Formula : C6H12S SMILES : CC=C(C)CSC Inchi : 1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3 Inchi Key : PBWZEERIWACABP-UHFFFAOYSA-N Cas No : 89534-74-7
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 116.22 Mass (g/mol) 116.066 Molar Refractivity 38.07 Net Charge HBD HBA 0 Rt Bonds 2 Rings TPSA 25.30 Hetero Atoms 1 Heavy Atoms 7 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 78.00 Vapor Pressure (mmHg@25.00 °C) 6.679 Vapor Density (Air =1) Fraction Csp3 0.67 LogP 2.316 iLOGP 2.22 XLOGP3 2.37 WLOGP 2.32 MLOGP 2.46 ESOL Log S -1.92 ESOL Solubility (mg/ml) 1.39 ESOL Solubility (mol/l) 0.012 ESOL Class: esol_class Very soluble Ali Log S -2.54 Ali Solubility (mg/ml) 0.33 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.59 Silicos-IT Solubility (mg/ml) 2.97 Silicos-IT Solubility (mol/l) 0.03 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.33 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.38 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.098 Carcinogenicity (Binary) 1 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