(2E,6E)-1,1-Diethoxynona-2,6-diene Paint Oily Green Fresh Cucumber 67674-36-6 67674-36-6 Cucumber Fresh Green Oily Paint Common Name :(2E,6E)-1,1-Diethoxynona-2,6-diene IUPAC Name :(2E,6E)-1,1-diethoxynona-2,6-diene Molecular Formula :C13H24O2 SMILES :CCC=CCCC=CC(OCC)OCC Inchi :1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7+,12-11+ Inchi Key :GCIRJCKOUVCUBZ-NJHWEWLZSA-N Cas No :67674-36-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 212.33 Mass (g/mol) 212.178 Molar Refractivity 65.83 Net Charge HBD HBA 2 Rt Bonds 9 Rings TPSA 18.46 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 125.00 @ 4.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.012 Vapor Density (Air =1) Fraction Csp3 0.69 LogP 3.688 iLOGP 3.75 XLOGP3 3.34 WLOGP 3.69 MLOGP 2.91 ESOL Log S -2.67 ESOL Solubility (mg/ml) 0.457 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.40 Ali Solubility (mg/ml) 0.08 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.78 Silicos-IT Solubility (mg/ml) 0.35 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) -5.22 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.683 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.245 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 1 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
