Hexanoic acid, 3-phenyl-2-propenyl ester
| Common Name: |
Hexanoic acid, 3-phenyl-2-propenyl ester |
| IUPAC Name: |
[(E)-3-phenylprop-2-enyl] hexanoate |
| Molecular Formula: |
C5H6O |
| SMILES: |
CCCCCC(=O)OCC=CC1=CC=CC=C1 |
| Inchi: |
1S/C15H20O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-11H,2-3,5,12-13H2,1H3/b11-8+ |
| Inchi Key: |
BHXVENZBMFLCKE-DHZHZOJOSA-N |
| Cas No: |
6994-20-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
82.10 |
| Mass (g/mol) |
232.146 |
| Molar Refractivity |
25.40 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
343.00 to 344.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
3.823 |
| iLOGP |
1.33 |
| XLOGP3 |
0.96 |
| WLOGP |
0.93 |
| MLOGP |
0.81 |
| ESOL Log S |
-0.82 |
| ESOL Solubility (mg/ml) |
12.4 |
| ESOL Solubility (mol/l) |
0.151 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.91 |
| Ali Solubility (mg/ml) |
10.2 |
| Ali Solubility (mol/l) |
0.12 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.25 |
| Silicos-IT Solubility (mg/ml) |
46.2 |
| Silicos-IT Solubility (mol/l) |
0.56 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.12 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.875 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.83 |
| 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 |
