2-(3-Phenylpropyl)tetrahydrofuran Sweet Green Fruity 3208-40-0 3208-40-0 Fruity Green Sweet Common Name :2-(3-Phenylpropyl)tetrahydrofuran IUPAC Name :2-(3-phenylpropyl)oxolane Molecular Formula :C13H18O SMILES :C1CC(OC1)CCCC2=CC=CC=C2 Inchi :1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2 Inchi Key :PBXKRPSGIACPQF-UHFFFAOYSA-N Cas No :3208-40-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 190.28 Mass (g/mol) 190.136 Molar Refractivity 59.22 Net Charge HBD HBA 1 Rt Bonds 4 Rings 2 TPSA 9.23 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 105.00 to 107.00 @ 1.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.005 Vapor Density (Air =1) Fraction Csp3 0.54 LogP 3.188 iLOGP 2.92 XLOGP3 3.30 WLOGP 3.19 MLOGP 2.94 ESOL Log S -3.15 ESOL Solubility (mg/ml) 0.134 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.17 Ali Solubility (mg/ml) 0.13 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -4.23 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) -5.12 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.81 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 1 CYP3A4 inhibitor 0 Ames mutagenesis 1 Acute Oral Toxicity 1.851 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning 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
