| Strength: | high |
| Common Name: | 1-Octen-3-YL propionate |
| IUPAC Name: | oct-1-en-3-yl propanoate |
| Molecular Formula: | C11H20O2 |
| SMILES: | CCCCCC(C=C)OC(=O)CC |
| Inchi: | 1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h5,10H,2,4,6-9H2,1,3H3 |
| Inchi Key: | JXIWFCAUMLSOOO-UHFFFAOYSA-N |
| Cas No: | 107697-91-6 |
| Alkene |
| Esters |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 0 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 545739 |
| Zinc: | ZINC21999713 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 184.28 |
| Mass (g/mol) | 184.146 |
| Molar Refractivity | 55.80 |
| Net Charge | |
| HBD | |
| HBA | 2 |
| Rt Bonds | 8 |
| Rings | |
| TPSA | 26.30 |
| Hetero Atoms | 2 |
| Heavy Atoms | 13 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 228.00 to 229.00 |
| Vapor Pressure (mmHg@25.00 °C) | 0.072 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.73 |
| LogP | 3.075 |
| iLOGP | 2.86 |
| XLOGP3 | 3.60 |
| WLOGP | 3.07 |
| MLOGP | 2.76 |
| ESOL Log S | -2.72 |
| ESOL Solubility (mg/ml) | 0.349 |
| ESOL Solubility (mol/l) | 0.002 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -3.84 |
| Ali Solubility (mg/ml) | 0.03 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -2.86 |
| Silicos-IT Solubility (mg/ml) | 0.25 |
| 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) | -4.87 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.574 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.814 |
| 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 |
