3,7-Dimethyl-1-ethoxy-2,6-octadiene
| Common Name: |
3,7-Dimethyl-1-ethoxy-2,6-octadiene |
| IUPAC Name: |
(2Z)-1-ethoxy-3,7-dimethylocta-2,6-diene |
| Molecular Formula: |
C12H22O |
| SMILES: |
CCOCC=C(C)CCC=C(C)C |
| Inchi: |
1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9- |
| Inchi Key: |
LOUIMJFJROISMD-XFXZXTDPSA-N |
| Cas No: |
22882-89-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
182.30 |
| Mass (g/mol) |
182.167 |
| Molar Refractivity |
59.93 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
240.00 to 241.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.06 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
3.716 |
| iLOGP |
3.37 |
| XLOGP3 |
4.46 |
| WLOGP |
3.72 |
| MLOGP |
3.16 |
| ESOL Log S |
-3.38 |
| ESOL Solubility (mg/ml) |
0.075 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.37 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.97 |
| Silicos-IT Solubility (mg/ml) |
0.2 |
| 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) |
-4.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.762 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.816 |
| Carcinogenicity (Binary) |
1 |
| 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 |
