2-Phenyl-3-(2-furyl)prop-2-enal Warm Spices 57568-60-2 57568-60-2 Spices Warm Common Name :2-Phenyl-3-(2-furyl)prop-2-enal IUPAC Name :(E)-3-(furan-2-yl)-2-phenylprop-2-enal Molecular Formula :C13H10O2 SMILES :C1=CC=C(C=C1)C(=CC2=CC=CO2)C=O Inchi :1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9- Inchi Key :JPESOGFYFXAURP-XFXZXTDPSA-N Cas No :57568-60-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 198.22 Mass (g/mol) 198.068 Molar Refractivity 59.09 Net Charge HBD HBA 2 Rt Bonds 3 Rings 2 TPSA 30.21 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 11 Melting Point (°C) 56.00 to 57.00 Boiling Point (°C@760.00mm Hg) 325.00 to 327.00 Vapor Pressure (mmHg@25.00 °C) 0.000211 Vapor Density (Air =1) Fraction Csp3 0.00 LogP 3.019 iLOGP 2.10 XLOGP3 2.55 WLOGP 2.91 MLOGP 1.64 ESOL Log S -3.02 ESOL Solubility (mg/ml) 0.189 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -2.83 Ali Solubility (mg/ml) 0.29 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -4.17 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) -5.70 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.829 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.171 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning Eye Irritation 1 Hepatotoxicity 1 Androgen Receptor Binding 1 Aromatase Binding 1 Estrogen Receptor Binding 1 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
