Methylthiomethyl butyrate Vegetable Tropical Sulphurous Onion Musty/Moldy Musty Metallic Fruity Earthy/ Musty 74758-93-3 74758-93-3 Earthy/ Musty Fruity Metallic Musty Musty/Moldy Onion Sulphurous Tropical Vegetable Common Name :Methylthiomethyl butyrate IUPAC Name :methylsulfanylmethyl butanoate Molecular Formula :C14H28O SMILES :CCCC(=O)OCSC Inchi :1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3 Inchi Key :PGAUNUCMBMQPFT-UHFFFAOYSA-N Cas No :74758-93-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 1 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 212.37 Mass (g/mol) 148.056 Molar Refractivity 69.61 Net Charge HBD HBA 1 Rt Bonds 11 Rings TPSA 17.07 Hetero Atoms 3 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 182.00 to 183.00 Vapor Pressure (mmHg@25.00 °C) 0.818 Vapor Density (Air =1) Fraction Csp3 0.93 LogP 1.65 iLOGP 3.54 XLOGP3 5.68 WLOGP 4.74 MLOGP 3.80 ESOL Log S -4.01 ESOL Solubility (mg/ml) 0.021 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Moderately soluble Ali Log S -5.80 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -4.71 Silicos-IT Solubility (mg/ml) 0 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -3.56 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.397 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 3.054 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
