2,6-Dimethyl-2,4,6-octatriene
| Common Name: |
2,6-Dimethyl-2,4,6-octatriene |
| IUPAC Name: |
(4E,6E)-2,6-dimethylocta-2,4,6-triene |
| Molecular Formula: |
C10H16 |
| SMILES: |
CC=C(C)C=CC=C(C)C |
| Inchi: |
1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ |
| Inchi Key: |
GQVMHMFBVWSSPF-SOYUKNQTSA-N |
| Cas No: |
3016-19-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
136.23 |
| Mass (g/mol) |
136.125 |
| Molar Refractivity |
48.76 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
0.00 |
| Hetero Atoms |
0 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-35.4 |
| Boiling Point (°C@760.00mm Hg) |
188.00 to 198.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.816 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.40 |
| LogP |
3.475 |
| iLOGP |
2.93 |
| XLOGP3 |
4.20 |
| WLOGP |
3.48 |
| MLOGP |
3.56 |
| ESOL Log S |
-3.20 |
| ESOL Solubility (mg/ml) |
0.086 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.91 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.67 |
| Silicos-IT Solubility (mg/ml) |
2.93 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.15 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.587 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.823 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
