1,1-Digeranyloxy-2-phenylethane
| Common Name: |
1,1-Digeranyloxy-2-phenylethane |
| IUPAC Name: |
2,2-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]ethylbenzene |
| Molecular Formula: |
C8H16O2 |
| SMILES: |
CC(=CCCC(=CCOC(CC1=CC=CC=C1)OCC=C(C)CCC=C(C)C)C)C |
| Inchi: |
1S/C28H42O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-19,28H,10-11,14-15,20-22H2,1-6H3/b25-18+,26-19+ |
| Inchi Key: |
KJTMVMCIPAJMOH-XUWUHCBVSA-N |
| Cas No: |
67634-02-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
144.21 |
| Mass (g/mol) |
410.318 |
| Molar Refractivity |
41.93 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
497.00 to 498.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
7.974 |
| iLOGP |
2.21 |
| XLOGP3 |
1.21 |
| WLOGP |
1.37 |
| MLOGP |
1.15 |
| ESOL Log S |
-1.17 |
| ESOL Solubility (mg/ml) |
9.83 |
| ESOL Solubility (mol/l) |
0.068 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.59 |
| Ali Solubility (mg/ml) |
3.71 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.67 |
| Silicos-IT Solubility (mg/ml) |
3.07 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.32 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.712 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.005 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
