| Common Name: | Hexa-2,4-dienoic acid |
| IUPAC Name: | hexa-2,4-dienoic acid |
| Molecular Formula: | C6H8O2 |
| SMILES: | CC=CC=CC(=O)O |
| Inchi: | 1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8) |
| Inchi Key: | WSWCOQWTEOXDQX-UHFFFAOYSA-N |
| Cas No: | 103475-72-5 |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 3 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 5251 |
| Zinc: | ZINC1558385 |
| OdoRactor: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 112.13 |
| Mass (g/mol) | 112.052 |
| Molar Refractivity | 31.78 |
| Net Charge | -1 |
| HBD | 1 |
| HBA | 2 |
| Rt Bonds | 2 |
| Rings | |
| TPSA | 37.30 |
| Hetero Atoms | 2 |
| Heavy Atoms | 8 |
| 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) | |
| Fraction Csp3 | 0.17 |
| LogP | 1.203 |
| iLOGP | 1.46 |
| XLOGP3 | 1.33 |
| WLOGP | 1.20 |
| MLOGP | 1.07 |
| ESOL Log S | -1.24 |
| ESOL Solubility (mg/ml) | 6.44 |
| ESOL Solubility (mol/l) | 0.057 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -1.71 |
| Ali Solubility (mg/ml) | 2.16 |
| Ali Solubility (mol/l) | 0.02 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | 0.24 |
| Silicos-IT Solubility (mg/ml) | 194 |
| Silicos-IT Solubility (mol/l) | 1.73 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -6.04 |
| Bioavailability Score | 0.85 |
| 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 |
