Pyrazine, 2-ethoxymethyl- Pineapple Nutty Hazelnut Earthy/ Musty Earthy Almond 65504-94-1 65504-94-1 Almond Earthy Earthy/ Musty Hazelnut Nutty Pineapple Common Name :Pyrazine, 2-ethoxymethyl- IUPAC Name :2-(ethoxymethyl)pyrazine Molecular Formula :C7H10N2O SMILES :CCOCC1=NC=CN=C1 Inchi :1S/C7H10N2O/c1-2-10-6-7-5-8-3-4-9-7/h3-5H,2,6H2,1H3 Inchi Key :HAKYWHMNHHQQJR-UHFFFAOYSA-N Cas No :65504-94-1
Name Value Lipinski Violations 0 Ghose Violations 2 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 138.17 Mass (g/mol) 138.079 Molar Refractivity 37.70 Net Charge HBD HBA 3 Rt Bonds 3 Rings 1 TPSA 35.01 Hetero Atoms 3 Heavy Atoms 10 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 175.00 to 176.00 Vapor Pressure (mmHg@25.00 °C) 0.746 Vapor Density (Air =1) Fraction Csp3 0.43 LogP 1.013 iLOGP 1.57 XLOGP3 -0.16 WLOGP 0.86 MLOGP -0.66 ESOL Log S -0.84 ESOL Solubility (mg/ml) 19.9 ESOL Solubility (mol/l) 0.144 ESOL Class: esol_class Very soluble Ali Log S -0.12 Ali Solubility (mg/ml) 105 Ali Solubility (mol/l) 0.76 Ali Class Very soluble Silicos-IT LogSw -2.56 Silicos-IT Solubility (mg/ml) 0.38 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) -7.26 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.28 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.075 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
