| Strength: | high |
| Common Name: | Isomaltol |
| IUPAC Name: | 1-(3-hydroxyfuran-2-yl)ethanone |
| Molecular Formula: | C6H6O3 |
| SMILES: | CC(=O)C1=C(C=CO1)O |
| Inchi: | 1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3 |
| Inchi Key: | HPIGCVXMBGOWTF-UHFFFAOYSA-N |
| Cas No: | 3420-59-5 |
| Alcohols |
| Furan |
| Ketones |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 3 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 18898 |
| Zinc: | ZINC100878831 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 126.11 |
| Mass (g/mol) | 126.032 |
| Molar Refractivity | 30.93 |
| Net Charge | |
| HBD | 1 |
| HBA | 3 |
| Rt Bonds | 1 |
| Rings | 1 |
| TPSA | 50.44 |
| Hetero Atoms | 3 |
| Heavy Atoms | 9 |
| Aromatic Heavy Atoms | 5 |
| Melting Point (°C) | 100 |
| Boiling Point (°C@760.00mm Hg) | 207.00 to 208.00 |
| Vapor Pressure (mmHg@25.00 °C) | 0.158 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.17 |
| LogP | 1.188 |
| iLOGP | 1.14 |
| XLOGP3 | 1.20 |
| WLOGP | 1.19 |
| MLOGP | -0.79 |
| ESOL Log S | -1.72 |
| ESOL Solubility (mg/ml) | 2.39 |
| ESOL Solubility (mol/l) | 0.019 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -1.86 |
| Ali Solubility (mg/ml) | 1.76 |
| Ali Solubility (mol/l) | 0.01 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | -1.33 |
| Silicos-IT Solubility (mg/ml) | 5.9 |
| Silicos-IT Solubility (mol/l) | 0.05 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -6.22 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.597 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 2.115 |
| 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 |
