| Strength: | medium |
| Common Name: | Cyclotene propionate |
| IUPAC Name: | (2-methyl-5-oxocyclopenten-1-yl) propanoate |
| Molecular Formula: | C9H12O3 |
| SMILES: | CCC(=O)OC1=C(CCC1=O)C |
| Inchi: | 1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3 |
| Inchi Key: | NKRMCRMCMGRKHS-UHFFFAOYSA-N |
| Cas No: | 87-55-8 |
| Alkene |
| Esters |
| Ketones |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 0 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 1 |
| PubChem: | 66600 |
| Zinc: | ZINC1848624 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 168.19 |
| Mass (g/mol) | 68.079 |
| Molar Refractivity | 44.27 |
| Net Charge | |
| HBD | |
| HBA | 3 |
| Rt Bonds | 3 |
| Rings | 1 |
| TPSA | 43.37 |
| Hetero Atoms | 3 |
| Heavy Atoms | 12 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 167.00 to 169.00 |
| Vapor Pressure (mmHg@25.00 °C) | 0.002 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.56 |
| LogP | 1.577 |
| iLOGP | 2.06 |
| XLOGP3 | 0.89 |
| WLOGP | 1.58 |
| MLOGP | 0.80 |
| ESOL Log S | -1.25 |
| ESOL Solubility (mg/ml) | 9.56 |
| ESOL Solubility (mol/l) | 0.057 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -1.39 |
| Ali Solubility (mg/ml) | 6.92 |
| Ali Solubility (mol/l) | 0.04 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | -1.99 |
| Silicos-IT Solubility (mg/ml) | 1.73 |
| 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) | -6.69 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.37 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 1.417 |
| 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 |
