2-(p-Tolyloxy)ethyl acetate Jasmine Gardenia Fruity Floral Balsamic 6807-11-0 6807-11-0 Balsamic Floral Fruity Gardenia Jasmine Common Name :2-(p-Tolyloxy)ethyl acetate IUPAC Name :2-(4-methylphenoxy)ethyl acetate Molecular Formula :C11H14O3 SMILES :CC1=CC=C(C=C1)OCCOC(=O)C Inchi :1S/C11H14O3/c1-9-3-5-11(6-4-9)14-8-7-13-10(2)12/h3-6H,7-8H2,1-2H3 Inchi Key :ZJMLZGKLUMJGSL-UHFFFAOYSA-N Cas No :6807-11-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 194.23 Mass (g/mol) 194.094 Molar Refractivity 53.61 Net Charge HBD HBA 3 Rt Bonds 5 Rings 1 TPSA 35.53 Hetero Atoms 3 Heavy Atoms 14 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 266.00 to 267.00 Vapor Pressure (mmHg@25.00 °C) 0.008 Vapor Density (Air =1) Fraction Csp3 0.36 LogP 1.937 iLOGP 2.66 XLOGP3 2.15 WLOGP 1.94 MLOGP 1.96 ESOL Log S -2.39 ESOL Solubility (mg/ml) 0.799 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -2.53 Ali Solubility (mg/ml) 0.58 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.41 Silicos-IT Solubility (mg/ml) 0.07 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) -5.96 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.71 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.513 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 1 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 0 BRCP inhibitor 0 BSEP inhibitor 1 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
