Methyl furfuryl disulfide Vegetable Sulphurous Smokey Roasted Onion Nutty Meaty Garlic Fruity Fishy Eggs Coffee Caramel Alliaceous 57500-00-2 57500-00-2 Alliaceous Caramel Coffee Eggs Fishy Fruity Garlic Meaty Nutty Onion Roasted Smokey Sulphurous Vegetable Common Name :Methyl furfuryl disulfide IUPAC Name :2-[(methyldisulfanyl)methyl]furan Molecular Formula :C6H8OS2 SMILES :CSSCC1=CC=CO1 Inchi :1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3 Inchi Key :CLSLQQCDHOZMDT-UHFFFAOYSA-N Cas No :57500-00-2
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 160.26 Mass (g/mol) 160.002 Molar Refractivity 43.66 Net Charge HBD HBA 1 Rt Bonds 3 Rings 1 TPSA 63.74 Hetero Atoms 3 Heavy Atoms 9 Aromatic Heavy Atoms 5 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 64.00 to 65.00 @ 15.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.066 Vapor Density (Air =1) 5.5 Fraction Csp3 0.33 LogP 160.263 iLOGP 2.14 XLOGP3 1.50 WLOGP 2.64 MLOGP 0.84 ESOL Log S -1.99 ESOL Solubility (mg/ml) 1.63 ESOL Solubility (mol/l) 0.01 ESOL Class: esol_class Very soluble Ali Log S -2.45 Ali Solubility (mg/ml) 0.57 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.61 Silicos-IT Solubility (mg/ml) 0.39 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) -6.21 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.644 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.758 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
