2-Ethyl-4,5-dimethylthiazole Nutty Hazelnut Cocoa Burnt 873-64-3 873-64-3 Burnt Cocoa Hazelnut Nutty Common Name :2-Ethyl-4,5-dimethylthiazole IUPAC Name :2-ethyl-4,5-dimethyl-1,3-thiazole Molecular Formula :C6H10O3 SMILES :CCC1=NC(=C(S1)C)C Inchi :1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3 Inchi Key :BVOKJOZBJOWZNJ-UHFFFAOYSA-N Cas No :873-64-3
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 130.14 Mass (g/mol) 141.061 Molar Refractivity 32.44 Net Charge HBD HBA 3 Rt Bonds 4 Rings 1 TPSA 43.37 Hetero Atoms 2 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) 104.00 Boiling Point (°C@760.00mm Hg) 185.00 Vapor Pressure (mmHg@25.00 °C) 0.402 Vapor Density (Air =1) Fraction Csp3 0.67 LogP 2.322 iLOGP 1.76 XLOGP3 0.89 WLOGP 0.53 MLOGP 0.28 ESOL Log S -0.94 ESOL Solubility (mg/ml) 14.8 ESOL Solubility (mol/l) 0.114 ESOL Class: esol_class Very soluble Ali Log S -1.39 Ali Solubility (mg/ml) 5.36 Ali Solubility (mol/l) 0.04 Ali Class Very soluble Silicos-IT LogSw -1.06 Silicos-IT Solubility (mg/ml) 11.2 Silicos-IT Solubility (mol/l) 0.09 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.46 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.72 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.34 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
