Isotridecane, 1,1'-[(3,7-dimethyl-6-octenylidene)bis(oxy)]bis-
| 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 |
