Ethyl 3-(furfurylthio)propionate Vegetable Sulphurous Roasted Onion Nutty Meaty Garlic Fatty Coffee Animal Alliaceous 94278-27-0 94278-27-0 Alliaceous Animal Coffee Fatty Garlic Meaty Nutty Onion Roasted Sulphurous Vegetable Common Name :Ethyl 3-(furfurylthio)propionate IUPAC Name :ethyl 3-(furan-2-ylmethylsulfanyl)propanoate Molecular Formula :C10H14O3S SMILES :CCOC(=O)CCSCC1=CC=CO1 Inchi :1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3 Inchi Key :ZKCVVCLCYIXCOD-UHFFFAOYSA-N Cas No :94278-27-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 214.28 Mass (g/mol) 214.066 Molar Refractivity 56.59 Net Charge HBD HBA 3 Rt Bonds 7 Rings 1 TPSA 64.74 Hetero Atoms 4 Heavy Atoms 14 Aromatic Heavy Atoms 5 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 321.00 to 322.00 Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) 7.3 Fraction Csp3 0.50 LogP 2.466 iLOGP 2.44 XLOGP3 1.66 WLOGP 2.31 MLOGP 1.06 ESOL Log S -2.02 ESOL Solubility (mg/ml) 2.06 ESOL Solubility (mol/l) 0.01 ESOL Class: esol_class Soluble Ali Log S -2.63 Ali Solubility (mg/ml) 0.5 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.42 Silicos-IT Solubility (mg/ml) 0.08 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) -6.43 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.59 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.313 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
