2-Phenylpropyl isobutyrate Tropical Pineapple Papaya Mango Fruity Floral 65813-53-8 65813-53-8 Floral Fruity Mango Papaya Pineapple Tropical Common Name :2-Phenylpropyl isobutyrate IUPAC Name :2-phenylpropyl 2-methylpropanoate Molecular Formula :C13H18O2 SMILES :CC(C)C(=O)OCC(C)C1=CC=CC=C1 Inchi :1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 Inchi Key :LZTCJUAHYXNKRE-UHFFFAOYSA-N Cas No :65813-53-8
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 206.28 Mass (g/mol) 206.131 Molar Refractivity 61.54 Net Charge HBD HBA 2 Rt Bonds 5 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 270.00 to 271.00 Vapor Pressure (mmHg@25.00 °C) 0.006 Vapor Density (Air =1) Fraction Csp3 0.46 LogP 2.989 iLOGP 2.97 XLOGP3 3.44 WLOGP 2.99 MLOGP 3.13 ESOL Log S -3.25 ESOL Solubility (mg/ml) 0.115 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.67 Ali Solubility (mg/ml) 0.04 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.76 Silicos-IT Solubility (mg/ml) 0.04 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) -5.12 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.013 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.551 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
