5-Methyl-2-(methylthiomethyl)-2-hexenal Spices Onion Meaty Herbal 85407-25-6 85407-25-6 Herbal Meaty Onion Spices Common Name :5-Methyl-2-(methylthiomethyl)-2-hexenal IUPAC Name :(E)-5-methyl-2-(methylsulfanylmethyl)hex-2-enal Molecular Formula :C13H28O2 SMILES :CC(C)CC=C(CSC)C=O Inchi :1S/C9H16OS/c1-8(2)4-5-9(6-10)7-11-3/h5-6,8H,4,7H2,1-3H3/b9-5+ Inchi Key :FHZUYUPNOHOVIC-WEVVVXLNSA-N Cas No :85407-25-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 1 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 216.36 Mass (g/mol) 172.092 Molar Refractivity 66.77 Net Charge HBD HBA 2 Rt Bonds 11 Rings TPSA 18.46 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 96.00 @ 3.00 mm Hg Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 1.00 LogP 2.521 iLOGP 3.84 XLOGP3 4.39 WLOGP 4.14 MLOGP 3.16 ESOL Log S -3.22 ESOL Solubility (mg/ml) 0.13 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -4.49 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -4.22 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 1 PgP Substrate 0 Log Kp (cm/s) -4.50 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.522 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.629 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
