| Strength: | medium |
| Common Name: | Zingerone |
| IUPAC Name: | 4-(4-hydroxy-3-methoxyphenyl)butan-2-one |
| Molecular Formula: | C10H12O2 |
| SMILES: | CC(=O)CCC1=CC(=C(C=C1)O)OC |
| Inchi: | 1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 |
| Inchi Key: | OJYLAHXKWMRDGS-UHFFFAOYSA-N |
| Cas No: | 122-48-5 |
| Alcohols |
| Ethers |
| Ketones |
| Phenol |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 0 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 31211 |
| Zinc: | ZINC526834 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 164.20 |
| Mass (g/mol) | 194.094 |
| Molar Refractivity | 47.11 |
| Net Charge | |
| HBD | |
| HBA | 2 |
| Rt Bonds | 4 |
| Rings | 1 |
| TPSA | 26.30 |
| Hetero Atoms | 3 |
| Heavy Atoms | 12 |
| Aromatic Heavy Atoms | 6 |
| Melting Point (°C) | 40.5 |
| Boiling Point (°C@760.00mm Hg) | 290 |
| Vapor Pressure (mmHg@25.00 °C) | 0.000143 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.30 |
| LogP | 1.922 |
| iLOGP | 2.37 |
| XLOGP3 | 2.43 |
| WLOGP | 1.99 |
| MLOGP | 2.29 |
| ESOL Log S | -2.49 |
| ESOL Solubility (mg/ml) | 0.525 |
| ESOL Solubility (mol/l) | 0.003 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -2.63 |
| Ali Solubility (mg/ml) | 0.39 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -3.27 |
| 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) | -5.58 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.786 |
| CYP1A2 Inhibitor | 1 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.905 |
| 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 |
