(2Z,4E)-Hexa-2,4-dienoic acid
| Common Name: |
(2Z,4E)-Hexa-2,4-dienoic acid |
| IUPAC Name: |
(2Z,4E)-hexa-2,4-dienoic acid |
| Molecular Formula: |
C6H8O2 |
| SMILES: |
C/C=C/C=CC(=O)O |
| Inchi: |
1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4- |
| Inchi Key: |
WSWCOQWTEOXDQX-IAROGAJJSA-N |
| Cas No: |
5309-57-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
91.14 |
| Mass (g/mol) |
112.052 |
| Molar Refractivity |
22.93 |
| Net Charge |
-1 |
| HBD |
3 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
96.16 |
| Hetero Atoms |
2 |
| Heavy Atoms |
5 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
134.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
3.87 |
| Fraction Csp3 |
0.00 |
| LogP |
1.203 |
| iLOGP |
0.43 |
| XLOGP3 |
-1.18 |
| WLOGP |
-1.31 |
| MLOGP |
-1.60 |
| ESOL Log S |
0.40 |
| ESOL Solubility (mg/ml) |
231 |
| ESOL Solubility (mol/l) |
2.54 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
-0.35 |
| Ali Solubility (mg/ml) |
41.1 |
| Ali Solubility (mol/l) |
0.45 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.73 |
| Silicos-IT Solubility (mg/ml) |
488 |
| Silicos-IT Solubility (mol/l) |
5.36 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.69 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.68 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.729 |
| 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 |
