2-Furfurylidenebutyraldehyde Spices Leather Cinnamyl 770-27-4 770-27-4 Cinnamyl Leather Spices Common Name :2-Furfurylidenebutyraldehyde IUPAC Name :(2E)-2-(furan-2-ylmethylidene)butanal Molecular Formula :C9H10O2 SMILES :CCC(=CC1=CC=CO1)C=O Inchi :1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+ Inchi Key :UCPFCQBLYDXPTR-SOFGYWHQSA-N Cas No :770-27-4
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 150.17 Mass (g/mol) 150.068 Molar Refractivity 43.42 Net Charge HBD HBA 2 Rt Bonds 3 Rings 1 TPSA 30.21 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 5 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 240.00 Vapor Pressure (mmHg@25.00 °C) 0.044 Vapor Density (Air =1) Fraction Csp3 0.22 LogP 2.272 iLOGP 2.02 XLOGP3 2.02 WLOGP 2.16 MLOGP 0.73 ESOL Log S -2.18 ESOL Solubility (mg/ml) 0.988 ESOL Solubility (mol/l) 0.007 ESOL Class: esol_class Soluble Ali Log S -2.28 Ali Solubility (mg/ml) 0.79 Ali Solubility (mol/l) 0.01 Ali Class Soluble Silicos-IT LogSw -2.42 Silicos-IT Solubility (mg/ml) 0.57 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) -5.78 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.635 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.999 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
