(2E,6Z)-N-Ethylnona-2,6-dienamide
| Common Name: |
(2E,6Z)-N-Ethylnona-2,6-dienamide |
| IUPAC Name: |
(2E,6Z)-N-ethylnona-2,6-dienamide |
| Molecular Formula: |
C16H26O |
| SMILES: |
CCC=CCCC=CC(=O)NCC |
| Inchi: |
1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+ |
| Inchi Key: |
ARSJQOAYGVNWEK-MLCWLASSSA-N |
| Cas No: |
608514-56-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
234.38 |
| Mass (g/mol) |
181.147 |
| Molar Refractivity |
74.00 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
335.00 to 336.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00012 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.81 |
| LogP |
2.425 |
| iLOGP |
2.98 |
| XLOGP3 |
3.47 |
| WLOGP |
4.52 |
| MLOGP |
3.81 |
| ESOL Log S |
-3.41 |
| ESOL Solubility (mg/ml) |
0.091 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.51 |
| Ali Solubility (mg/ml) |
0.07 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.26 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.405 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.923 |
| 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 |
