Thiazole, 5-ethyl-2,5-dihydro-4-methyl-2-(2-methylpropyl)- Vegetable Roasted Nutty Meaty Cooked Chocolate 83418-53-5 83418-53-5 Chocolate Cooked Meaty Nutty Roasted Vegetable Common Name :Thiazole, 5-ethyl-2,5-dihydro-4-methyl-2-(2-methylpropyl)- IUPAC Name :5-ethyl-4-methyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole Molecular Formula :C10H19NS SMILES :CCC1C(=NC(S1)CC(C)C)C Inchi :1S/C10H19NS/c1-5-9-8(4)11-10(12-9)6-7(2)3/h7,9-10H,5-6H2,1-4H3 Inchi Key :KQXISUWXTVZWDG-UHFFFAOYSA-N Cas No :83418-53-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 185.33 Mass (g/mol) 185.124 Molar Refractivity 62.67 Net Charge HBD HBA 1 Rt Bonds 3 Rings 1 TPSA 37.66 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 252.00 to 253.00 Vapor Pressure (mmHg@25.00 °C) 0.063 Vapor Density (Air =1) Fraction Csp3 0.90 LogP 3.345 iLOGP 2.86 XLOGP3 3.15 WLOGP 2.96 MLOGP 2.30 ESOL Log S -2.78 ESOL Solubility (mg/ml) 0.311 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.61 Ali Solubility (mg/ml) 0.05 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.80 Silicos-IT Solubility (mg/ml) 0.29 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) -5.19 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.753 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.437 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
