| Strength: | medium |
| Common Name: | Hydroxyacetone |
| IUPAC Name: | 1-hydroxypropan-2-one |
| Molecular Formula: | C3H6O2 |
| SMILES: | CC(=O)CO |
| Inchi: | 1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 |
| Inchi Key: | XLSMFKSTNGKWQX-UHFFFAOYSA-N |
| Cas No: | 116-09-6 |
| Alcohols |
| Ketones |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 4 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 2 |
| PubChem: | 8299 |
| Zinc: | ZINC895664 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 74.08 |
| Mass (g/mol) | 74.037 |
| Molar Refractivity | 17.90 |
| Net Charge | |
| HBD | 1 |
| HBA | 2 |
| Rt Bonds | 1 |
| Rings | |
| TPSA | 37.30 |
| Hetero Atoms | 2 |
| Heavy Atoms | 5 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | -17 |
| Boiling Point (°C@760.00mm Hg) | 145.00 to 146.00 |
| Vapor Pressure (mmHg@25.00 °C) | 1.914 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.67 |
| LogP | -0.432 |
| iLOGP | 0.90 |
| XLOGP3 | -0.71 |
| WLOGP | -0.43 |
| MLOGP | -0.78 |
| ESOL Log S | 0.21 |
| ESOL Solubility (mg/ml) | 121 |
| ESOL Solubility (mol/l) | 1.64 |
| ESOL Class: esol_class | Highly soluble |
| Ali Log S | 0.40 |
| Ali Solubility (mg/ml) | 187 |
| Ali Solubility (mol/l) | 2.53 |
| Ali Class | Highly soluble |
| Silicos-IT LogSw | 0.09 |
| Silicos-IT Solubility (mg/ml) | 90.7 |
| Silicos-IT Solubility (mol/l) | 1.22 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 0 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -7.26 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | -0.247 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.691 |
| 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 |
