trans-4,5-Epoxy-(E)-nonenal
| Common Name: |
trans-4,5-Epoxy-(E)-nonenal |
| IUPAC Name: |
(E)-3-(3-butyloxiran-2-yl)prop-2-enal |
| Molecular Formula: |
C9H14O2 |
| SMILES: |
CCCCC1C(O1)C=CC=O |
| Inchi: |
1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+ |
| Inchi Key: |
JQNFKXWEJORMGJ-GQCTYLIASA-N |
| Cas No: |
128386-31-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.21 |
| Mass (g/mol) |
154.099 |
| Molar Refractivity |
60.61 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
29.60 |
| Hetero Atoms |
|
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
1.5 |
| iLOGP |
2.93 |
| XLOGP3 |
3.80 |
| WLOGP |
3.47 |
| MLOGP |
3.04 |
| ESOL Log S |
-2.87 |
| ESOL Solubility (mg/ml) |
0.268 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.05 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.27 |
| Silicos-IT Solubility (mg/ml) |
0.11 |
| 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) |
-4.81 |
| Bioavailability Score |
0.55 |
| Caco2 |
|
| Human Intestinal Absorption |
|
| Plasm Protein Binding |
|
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
|
| Acute Oral Toxicity |
|
| Carcinogenicity (Binary) |
|
| Carcinogenicity (Trinary) |
null |
| Eye Irritation |
|
| Hepatotoxicity |
|
| Androgen Receptor Binding |
|
| Aromatase Binding |
|
| Estrogen Receptor Binding |
|
| Glucocorticoid Receptor Binding |
|
| Thyroid Receptor Binding |
|
| BRCP inhibitor |
|
| BSEP inhibitor |
|
| OATP1B1 inhibitor |
|
| OATP1B3 inhibitor |
|
| OATP2B1 inhibitor |
|
| OCT1 inhibitor |
|
| OCT2 inhibitor |
|
