| Strength: | medium |
| Common Name: | Butyl salicylate |
| IUPAC Name: | butyl 2-hydroxybenzoate |
| Molecular Formula: | C11H14O3 |
| SMILES: | CCCCOC(=O)C1=CC=CC=C1O |
| Inchi: | 1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3 |
| Inchi Key: | YFDUWSBGVPBWKF-UHFFFAOYSA-N |
| Cas No: | 2052-14-4 |
| Esters |
| Phenol |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 0 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 16330 |
| Zinc: | ZINC1576866 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 194.23 |
| Mass (g/mol) | 194.094 |
| Molar Refractivity | 54.17 |
| Net Charge | |
| HBD | 1 |
| HBA | 3 |
| Rt Bonds | 5 |
| Rings | 1 |
| TPSA | 46.53 |
| Hetero Atoms | 3 |
| Heavy Atoms | 14 |
| Aromatic Heavy Atoms | 6 |
| Melting Point (°C) | -5.9 |
| Boiling Point (°C@760.00mm Hg) | 271 |
| Vapor Pressure (mmHg@25.00 °C) | 0.004 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.36 |
| LogP | 2.349 |
| iLOGP | 2.59 |
| XLOGP3 | 4.63 |
| WLOGP | 2.35 |
| MLOGP | 2.23 |
| ESOL Log S | -3.95 |
| ESOL Solubility (mg/ml) | 0.022 |
| ESOL Solubility (mol/l) | 0 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -5.33 |
| Ali Solubility (mg/ml) | 0 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Moderately soluble |
| Silicos-IT LogSw | -3.12 |
| Silicos-IT Solubility (mg/ml) | 0.15 |
| 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) | -4.20 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 1.11 |
| CYP1A2 Inhibitor | 1 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.841 |
| Carcinogenicity (Binary) | 0 |
| Carcinogenicity (Trinary) | Non-required |
| Eye Irritation | 1 |
| Hepatotoxicity | 0 |
| Androgen Receptor Binding | 1 |
| Aromatase Binding | 0 |
| Estrogen Receptor Binding | 1 |
| 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 |
