3-Hexenoic acid, methyl ester
| Common Name: |
3-Hexenoic acid, methyl ester |
| IUPAC Name: |
methyl (E)-hex-3-enoate |
| Molecular Formula: |
C10H20O |
| SMILES: |
CCC=CCC(=O)OC |
| Inchi: |
1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+ |
| Inchi Key: |
XEAIHUDTEINXFG-SNAWJCMRSA-N |
| Cas No: |
2396-78-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
156.27 |
| Mass (g/mol) |
128.084 |
| Molar Refractivity |
50.87 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
168.00 to 169.00 |
| Vapor Pressure (mmHg@25.00 °C) |
4.057 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.80 |
| LogP |
1.516 |
| iLOGP |
2.87 |
| XLOGP3 |
3.29 |
| WLOGP |
2.90 |
| MLOGP |
2.70 |
| ESOL Log S |
-2.42 |
| ESOL Solubility (mg/ml) |
0.595 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.39 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.60 |
| Silicos-IT Solubility (mg/ml) |
0.39 |
| 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) |
-4.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.754 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.307 |
| 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 |
