2-Methyl-3-(methylthio)pyrazine Vegetable Roasted Nutty Meaty Almond 2882-20-4 2882-20-4 Almond Meaty Nutty Roasted Vegetable Common Name :2-Methyl-3-(methylthio)pyrazine IUPAC Name :2-methyl-3-methylsulfanylpyrazine Molecular Formula :C6H8N2S SMILES :CC1=NC=CN=C1SC Inchi :1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 Inchi Key :PPPFFGVGWFKTHX-UHFFFAOYSA-N Cas No :2882-20-4
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 140.21 Mass (g/mol) 140.041 Molar Refractivity 38.72 Net Charge HBD HBA 2 Rt Bonds 1 Rings 1 TPSA 51.08 Hetero Atoms 3 Heavy Atoms 9 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 213.00 to 214.00 Vapor Pressure (mmHg@25.00 °C) 0.163 Vapor Density (Air =1) Fraction Csp3 0.33 LogP 1.507 iLOGP 1.76 XLOGP3 1.81 WLOGP 1.51 MLOGP 0.13 ESOL Log S -2.28 ESOL Solubility (mg/ml) 0.741 ESOL Solubility (mol/l) 0.005 ESOL Class: esol_class Soluble Ali Log S -2.50 Ali Solubility (mg/ml) 0.44 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.51 Silicos-IT Solubility (mg/ml) 0.43 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) -5.87 Bioavailability Score 0.55 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 0.487 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.861 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 1 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
