3-Phenylpropyl isovalerate Strawberry Raspberry Plum Fruity 5452-07--3 5452-07--3 Fruity Plum Raspberry Strawberry Common Name :3-Phenylpropyl isovalerate IUPAC Name :3-phenylpropyl 3-methylbutanoate Molecular Formula :C14H20O2 SMILES :CC(C)CC(=O)OCCCC1=CC=CC=C1 Inchi :1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3 Inchi Key :LBNFCOMOXOWXCD-UHFFFAOYSA-N Cas No :5452-07--3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 220.31 Mass (g/mol) 220.146 Molar Refractivity 66.34 Net Charge HBD HBA 2 Rt Bonds 7 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 16 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 280.00 to 285.00 Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) Fraction Csp3 0.50 LogP 3.599 iLOGP 2.84 XLOGP3 3.80 WLOGP 3.21 MLOGP 3.39 ESOL Log S -3.42 ESOL Solubility (mg/ml) 0.085 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.05 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -4.54 Silicos-IT Solubility (mg/ml) 0.01 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.95 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.956 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 1 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.581 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 1 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
