Isotridecane, 1,1'-[(3,7-dimethyl-6-octenylidene)bis(oxy)]bis- Rose Minty Fruity Fresh Floral 67923-82-4 67923-82-4 Floral Fresh Fruity Minty Rose Common Name : Isotridecane, 1,1'-[(3,7-dimethyl-6-octenylidene)bis(oxy)]bis- IUPAC Name : 1-[3,7-dimethyl-1-(11-methyldodecoxy)oct-6-enoxy]-11-methyldodecane Molecular Formula : C36H72O2 SMILES : CC(C)CCCCCCCCCCOC(CC(C)CCC=C(C)C)OCCCCCCCCCCC(C)C Inchi : 1S/C36H72O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,32-33,35-36H,8-26,28-31H2,1-7H3 Inchi Key : IOROHSYUWTZOFC-UHFFFAOYSA-N Cas No : 67923-82-4
Name Value Lipinski Violations 2 Ghose Violations 4 Veber Violations 1 Egan Violations 1 Muegge Violations 2
Name Value Molecular Weight (g/mol) 536.96 Mass (g/mol) 536.553 Molar Refractivity 176.86 Net Charge HBD HBA 2 Rt Bonds 29 Rings TPSA 18.46 Hetero Atoms 2 Heavy Atoms 38 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 580.24 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.94 LogP 12.452 iLOGP 8.84 XLOGP3 15.42 WLOGP 12.45 MLOGP 7.90 ESOL Log S -10.97 ESOL Solubility (mg/ml) 0 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Insoluble Ali Log S -15.94 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Insoluble Silicos-IT LogSw -11.44 Silicos-IT Solubility (mg/ml) 0 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Insoluble
Name Value GI Absorption Low BBB Permeable 0 PgP Substrate 1 Log Kp (cm/s) 1.37 Bioavailability Score 0.17 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 1.161 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.825 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 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 1 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0