(2e,4e,7z)-2,4,7-Decatrienal Green Citrus 66642-86-2 66642-86-2 Citrus Green Common Name :(2e,4e,7z)-2,4,7-Decatrienal IUPAC Name :(2E,4E,7Z)-deca-2,4,7-trienal Molecular Formula :C10H14O SMILES :CCC=CCC=CC=CC=O Inchi :1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6+,9-8+ Inchi Key :KEXCNWISTVJVBV-YPVUHSJLSA-N Cas No :66642-86-2
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 150.22 Mass (g/mol) 150.104 Molar Refractivity 48.96 Net Charge HBD HBA 1 Rt Bonds 5 Rings TPSA 17.07 Hetero Atoms 1 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 258.00 to 259.00 Vapor Pressure (mmHg@25.00 °C) 0.013 Vapor Density (Air =1) Fraction Csp3 0.30 LogP 2.654 iLOGP 2.56 XLOGP3 2.56 WLOGP 2.65 MLOGP 2.40 ESOL Log S -2.05 ESOL Solubility (mg/ml) 1.33 ESOL Solubility (mol/l) 0.009 ESOL Class: esol_class Soluble Ali Log S -2.57 Ali Solubility (mg/ml) 0.41 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.28 Silicos-IT Solubility (mg/ml) 7.96 Silicos-IT Solubility (mol/l) 0.05 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.40 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.54 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.63 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 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
