2-(4-Methyl-5-thiazolyl)ethyl propionate Roasted Nutty 324742-96-3 324742-96-3 Nutty Roasted Common Name :2-(4-Methyl-5-thiazolyl)ethyl propionate IUPAC Name :2-(4-methyl-1,3-thiazol-5-yl)ethyl propanoate Molecular Formula :C7H12O2 SMILES :CCC(=O)OCCC1=C(N=CS1)C Inchi :1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)10-6-13-8/h6H,3-5H2,1-2H3 Inchi Key :KXYXTLJGFPUWOE-UHFFFAOYSA-N Cas No :324742-96-3
Name Value Lipinski Violations 0 Ghose Violations 2 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 128.17 Mass (g/mol) 199.067 Molar Refractivity 37.06 Net Charge HBD 1 HBA 2 Rt Bonds 4 Rings 1 TPSA 37.30 Hetero Atoms 4 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 284.00 to 286.00 Vapor Pressure (mmHg@25.00 °C) 0.002 Vapor Density (Air =1) Fraction Csp3 0.57 LogP 1.947 iLOGP 1.60 XLOGP3 1.42 WLOGP 1.82 MLOGP 1.52 ESOL Log S -1.27 ESOL Solubility (mg/ml) 6.96 ESOL Solubility (mol/l) 0.054 ESOL Class: esol_class Very soluble Ali Log S -1.81 Ali Solubility (mg/ml) 1.99 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -0.91 Silicos-IT Solubility (mg/ml) 15.9 Silicos-IT Solubility (mol/l) 0.12 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.07 Bioavailability Score 0.85 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.683 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.087 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 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
