3-Mercapto-2-methylpentanal Tropical Sulphurous Savory Roasted Onion Garlic Fruity Dairy Cooked Chicken Beefy Alliaceous 227456-28-2 227456-28-2 Alliaceous Beefy Chicken Cooked Dairy Fruity Garlic Onion Roasted Savory Sulphurous Tropical Common Name :3-Mercapto-2-methylpentanal IUPAC Name :2-methyl-3-sulfanylpentanal Molecular Formula :C8H16OS SMILES :CCC(C(C)C=O)S Inchi :1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 Inchi Key :FSAGSGCELJTQFN-UHFFFAOYSA-N Cas No :227456-28-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 160.28 Mass (g/mol) 132.061 Molar Refractivity 48.70 Net Charge HBD HBA 1 Rt Bonds 6 Rings TPSA 55.87 Hetero Atoms 2 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 98.00 to 100.00 @ 10.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.98 Vapor Density (Air =1) Fraction Csp3 0.88 LogP 1.53 iLOGP 1.99 XLOGP3 2.35 WLOGP 2.45 MLOGP 2.07 ESOL Log S -1.92 ESOL Solubility (mg/ml) 1.93 ESOL Solubility (mol/l) 0.012 ESOL Class: esol_class Very soluble Ali Log S -3.16 Ali Solubility (mg/ml) 0.11 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.39 Silicos-IT Solubility (mg/ml) 0.66 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) -5.61 Bioavailability Score 0.55 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 0.453 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.589 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
