(E)-1-(1-Ethoxyethoxy)-3,7-dimethylocta-2,6-diene
| Common Name: |
(E)-1-(1-Ethoxyethoxy)-3,7-dimethylocta-2,6-diene |
| IUPAC Name: |
(2E)-1-(1-ethoxyethoxy)-3,7-dimethylocta-2,6-diene |
| Molecular Formula: |
C14H26O2 |
| SMILES: |
CCOC(C)OCC=C(C)CCC=C(C)C |
| Inchi: |
1S/C14H26O2/c1-6-15-14(5)16-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+ |
| Inchi Key: |
XJMAAOIVFHDJAK-JLHYYAGUSA-N |
| Cas No: |
38019-89-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
226.36 |
| Mass (g/mol) |
226.193 |
| Molar Refractivity |
70.63 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
286.00 to 287.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
4.078 |
| iLOGP |
3.81 |
| XLOGP3 |
4.18 |
| WLOGP |
4.08 |
| MLOGP |
3.17 |
| ESOL Log S |
-3.35 |
| ESOL Solubility (mg/ml) |
0.101 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.28 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.15 |
| Silicos-IT Solubility (mg/ml) |
0.16 |
| 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) |
-4.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.583 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.957 |
| 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 |
