| Strength: | medium |
| Common Name: | Isobutyl isovalerate |
| IUPAC Name: | 2-methylpropyl 3-methylbutanoate |
| Molecular Formula: | C9H18O2 |
| SMILES: | CC(C)CC(=O)OCC(C)C |
| Inchi: | 1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 |
| Inchi Key: | KEBDNKNVCHQIJU-UHFFFAOYSA-N |
| Cas No: | 589-59-3 |
| Esters |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 1 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 11514 |
| Zinc: | ZINC1566476 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 158.24 |
| Mass (g/mol) | 158.131 |
| Molar Refractivity | 46.66 |
| Net Charge | |
| HBD | |
| HBA | 2 |
| Rt Bonds | 5 |
| Rings | |
| TPSA | 26.30 |
| Hetero Atoms | 2 |
| Heavy Atoms | 11 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 168.5 |
| Vapor Pressure (mmHg@25.00 °C) | 1.84 |
| Vapor Density (Air =1) | 5.4 |
| Fraction Csp3 | 0.89 |
| LogP | 2.232 |
| iLOGP | 2.83 |
| XLOGP3 | 2.71 |
| WLOGP | 2.23 |
| MLOGP | 2.28 |
| ESOL Log S | -2.20 |
| ESOL Solubility (mg/ml) | 1 |
| ESOL Solubility (mol/l) | 0.006 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -2.92 |
| Ali Solubility (mg/ml) | 0.19 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -2.01 |
| Silicos-IT Solubility (mg/ml) | 1.54 |
| Silicos-IT Solubility (mol/l) | 0.01 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -5.34 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.558 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.427 |
| Carcinogenicity (Binary) | 0 |
| Carcinogenicity (Trinary) | Warning |
| 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 |
