Propanoic acid, 4-methylphenyl ester Animal 7495-84-3 7495-84-3 Animal Common Name :Propanoic acid, 4-methylphenyl ester IUPAC Name :(4-methylphenyl) propanoate Molecular Formula :C8H14O5 SMILES :CCC(=O)OC1=CC=C(C=C1)C Inchi :1S/C10H12O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 Inchi Key :YFHVPIIQKCJXMO-UHFFFAOYSA-N Cas No :7495-84-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 190.19 Mass (g/mol) 164.084 Molar Refractivity 44.30 Net Charge HBD 1 HBA 5 Rt Bonds 7 Rings 1 TPSA 72.83 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 231.00 to 232.00 Vapor Pressure (mmHg@25.00 °C) 0.062 Vapor Density (Air =1) Fraction Csp3 0.75 LogP 2.31 iLOGP 2.10 XLOGP3 0.05 WLOGP -0.14 MLOGP 0.10 ESOL Log S -0.59 ESOL Solubility (mg/ml) 49 ESOL Solubility (mol/l) 0.258 ESOL Class: esol_class Very soluble Ali Log S -1.13 Ali Solubility (mg/ml) 14 Ali Solubility (mol/l) 0.07 Ali Class Very soluble Silicos-IT LogSw -0.72 Silicos-IT Solubility (mg/ml) 35.9 Silicos-IT Solubility (mol/l) 0.19 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 0 PgP Substrate 0 Log Kp (cm/s) -7.42 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.794 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.539 Carcinogenicity (Binary) 1 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
