Ethyl vanillin isobutyrate Vanilla Sweet Rummy Milky Creamy Chocolate Caramel 188417-26-7 188417-26-7 Caramel Chocolate Creamy Milky Rummy Sweet Vanilla Common Name :Ethyl vanillin isobutyrate IUPAC Name :(2-ethoxy-4-formylphenyl) 2-methylpropanoate Molecular Formula :C9H10O3 SMILES :CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C Inchi :1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3 Inchi Key :BTCQMCOBMIXUCG-UHFFFAOYSA-N Cas No :188417-26-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 166.17 Mass (g/mol) 236.105 Molar Refractivity 44.51 Net Charge HBD HBA 3 Rt Bonds 4 Rings 1 TPSA 39.44 Hetero Atoms 4 Heavy Atoms 12 Aromatic Heavy Atoms 5 Melting Point (°C) 57.00 Boiling Point (°C@760.00mm Hg) 295.00 to 296.00 Vapor Pressure (mmHg@25.00 °C) 0.000884 Vapor Density (Air =1) Fraction Csp3 0.22 LogP 2.459 iLOGP 2.40 XLOGP3 1.91 WLOGP 1.75 MLOGP 0.67 ESOL Log S -2.12 ESOL Solubility (mg/ml) 1.27 ESOL Solubility (mol/l) 0.008 ESOL Class: esol_class Soluble Ali Log S -2.36 Ali Solubility (mg/ml) 0.72 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.17 Silicos-IT Solubility (mg/ml) 1.11 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.96 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.049 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.008 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 1 Aromatase Binding 0 Estrogen Receptor Binding 1 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
