(E)-[(3,7-Dimethyl-2,6-octadienyl)oxy]acetaldehyde Waxy Sweet Rose Ozone Clean Aldehydic 65405-73-4 65405-73-4 Aldehydic Clean Ozone Rose Sweet Waxy Common Name : (E)-[(3,7-Dimethyl-2,6-octadienyl)oxy]acetaldehyde IUPAC Name : 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde Molecular Formula : C12H20O2 SMILES : CC(=CCCC(=CCOCC=O)C)C Inchi : 1S/C12H20O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7-8H,4,6,9-10H2,1-3H3/b12-7+ Inchi Key : LAUVMIDRJMQUQL-KPKJPENVSA-N Cas No : 65405-73-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 196.29 Mass (g/mol) 196.146 Molar Refractivity 60.13 Net Charge HBD HBA 2 Rt Bonds 7 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 278.00 to 279.00 Vapor Pressure (mmHg@25.00 °C) 0.004 Vapor Density (Air =1) Fraction Csp3 0.58 LogP 2.895 iLOGP 2.60 XLOGP3 3.63 WLOGP 2.89 MLOGP 2.14 ESOL Log S -2.88 ESOL Solubility (mg/ml) 0.258 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.87 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.53 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) -4.92 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.555 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.813 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