2-Isobutyl-4,5-dimethylthiazole Vegetable Tomato Savory Rose Nutty Green Geranium Earthy/ Musty Earthy Bean 53498-32-1 53498-32-1 Bean Earthy Earthy/ Musty Geranium Green Nutty Rose Savory Tomato Vegetable Common Name :2-Isobutyl-4,5-dimethylthiazole IUPAC Name :4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole Molecular Formula :C9H15NS SMILES :CC1=C(SC(=N1)CC(C)C)C Inchi :1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3 Inchi Key :NSVPHVLZAKJSGV-UHFFFAOYSA-N Cas No :53498-32-1
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 169.29 Mass (g/mol) 169.093 Molar Refractivity 51.43 Net Charge HBD HBA 1 Rt Bonds 2 Rings 1 TPSA 41.13 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 5 Melting Point (°C) 112.00 Boiling Point (°C@760.00mm Hg) 267.00 Vapor Pressure (mmHg@25.00 °C) 0.076 Vapor Density (Air =1) Fraction Csp3 0.67 LogP 2.958 iLOGP 2.67 XLOGP3 3.38 WLOGP 2.96 MLOGP 1.84 ESOL Log S -3.22 ESOL Solubility (mg/ml) 0.101 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.92 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.29 Silicos-IT Solubility (mg/ml) 0.09 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) -4.93 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.584 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1 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
