Hex-3-enyl 2-ethylbutanoate
| Common Name: |
Hex-3-enyl 2-ethylbutanoate |
| IUPAC Name: |
hex-3-enyl 2-ethylbutanoate |
| Molecular Formula: |
C10H15NO2S |
| SMILES: |
CCC=CCCOC(=O)C(CC)CC |
| Inchi: |
1S/C12H22O2/c1-4-7-8-9-10-14-12(13)11(5-2)6-3/h7-8,11H,4-6,9-10H2,1-3H3 |
| Inchi Key: |
LFDWLVXNYKQQBT-UHFFFAOYSA-N |
| Cas No: |
233666-04-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
213.30 |
| Mass (g/mol) |
198.162 |
| Molar Refractivity |
57.37 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
67.43 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
243 |
| Vapor Pressure (mmHg@25.00 °C) |
0.0208 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
3.322 |
| iLOGP |
2.45 |
| XLOGP3 |
2.25 |
| WLOGP |
2.34 |
| MLOGP |
1.06 |
| ESOL Log S |
-2.45 |
| ESOL Solubility (mg/ml) |
0.76 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.30 |
| Ali Solubility (mg/ml) |
0.11 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.38 |
| Silicos-IT Solubility (mg/ml) |
0.09 |
| 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) |
-6.00 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.072 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.886 |
| 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 |
