Propyl 2-mercaptopropionate Roasted Potato Meaty Cooked Baked potato Baked 19788-50-2 19788-50-2 Baked Baked potato Cooked Meaty Potato Roasted Common Name :Propyl 2-mercaptopropionate IUPAC Name :propyl 2-sulfanylpropanoate Molecular Formula :C11H20O2 SMILES :CCCOC(=O)C(C)S Inchi :1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3 Inchi Key :SZNSBSIVODFXBS-UHFFFAOYSA-N Cas No :19788-50-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 184.28 Mass (g/mol) 148.056 Molar Refractivity 55.80 Net Charge HBD HBA 2 Rt Bonds 7 Rings TPSA 26.30 Hetero Atoms 3 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 193 Vapor Pressure (mmHg@25.00 °C) 0.472 Vapor Density (Air =1) Fraction Csp3 0.73 LogP 1.258 iLOGP 3.26 XLOGP3 3.65 WLOGP 3.08 MLOGP 2.76 ESOL Log S -2.82 ESOL Solubility (mg/ml) 0.279 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.89 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.85 Silicos-IT Solubility (mg/ml) 0.26 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) -4.83 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.608 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.122 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
