Furfuryl 2-methyl-3-furyl disulfide Sulphurous Meaty 109537-55-5 109537-55-5 Meaty Sulphurous Common Name :Furfuryl 2-methyl-3-furyl disulfide IUPAC Name :3-(furan-2-ylmethyldisulfanyl)-2-methylfuran Molecular Formula :C10H10O2S2 SMILES :CC1=C(C=CO1)SSCC2=CC=CO2 Inchi :1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3 Inchi Key :FVCZDGBJCOHRKY-UHFFFAOYSA-N Cas No :109537-55-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 226.32 Mass (g/mol) 226.012 Molar Refractivity 59.06 Net Charge HBD HBA 2 Rt Bonds 3 Rings 2 TPSA 76.88 Hetero Atoms 4 Heavy Atoms 14 Aromatic Heavy Atoms 10 Melting Point (°C) 122.00 Boiling Point (°C@760.00mm Hg) 398.00 Vapor Pressure (mmHg@25.00 °C) 0.003 Vapor Density (Air =1) Fraction Csp3 0.20 LogP 4.122 iLOGP 2.91 XLOGP3 2.96 WLOGP 4.29 MLOGP 1.53 ESOL Log S -3.44 ESOL Solubility (mg/ml) 0.082 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.24 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -4.34 Silicos-IT Solubility (mg/ml) 0.01 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 0 PgP Substrate 0 Log Kp (cm/s) -5.58 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.859 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.667 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 1 Androgen Receptor Binding 0 Aromatase Binding 1 Estrogen Receptor Binding 1 Glucocorticoid Receptor Binding 1 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
