3-Ethyl-2,5-dimethylpyrazine Roasted Potato Nutty Cocoa 13360-65-1 13360-65-1 Cocoa Nutty Potato Roasted Common Name :3-Ethyl-2,5-dimethylpyrazine IUPAC Name :3-ethyl-2,5-dimethylpyrazine Molecular Formula :C10H16 SMILES :CCC1=NC(=CN=C1C)C Inchi :1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3 Inchi Key :WHMWOHBXYIZFPF-UHFFFAOYSA-N Cas No :13360-65-1
Name Value Lipinski Violations 1 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 136.23 Mass (g/mol) 136.1 Molar Refractivity 45.22 Net Charge HBD HBA 0 Rt Bonds 0 Rings 1 TPSA 0.00 Hetero Atoms 2 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 180.5 Vapor Pressure (mmHg@25.00 °C) 1.212 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 1.656 iLOGP 2.63 XLOGP3 4.38 WLOGP 3.00 MLOGP 4.29 ESOL Log S -3.44 ESOL Solubility (mg/ml) 0.049 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.10 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -2.23 Silicos-IT Solubility (mg/ml) 0.81 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption Low BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.02 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.653 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.51 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
