| Strength: | medium |
| Common Name: | 1-Methoxycyclohexene |
| IUPAC Name: | 1-methoxycyclohexene |
| Molecular Formula: | C7H12O |
| SMILES: | COC1=CCCCC1 |
| Inchi: | 1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 |
| Inchi Key: | HZFQGYWRFABYSR-UHFFFAOYSA-N |
| Cas No: | 931-57-7 |
| Alkene |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 2 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 2 |
| PubChem: | 70264 |
| Zinc: | ZINC5701055 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 112.17 |
| Mass (g/mol) | 112.089 |
| Molar Refractivity | 34.26 |
| Net Charge | |
| HBD | |
| HBA | 1 |
| Rt Bonds | 1 |
| Rings | 1 |
| TPSA | 9.23 |
| Hetero Atoms | 1 |
| Heavy Atoms | 8 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 165.30 |
| Vapor Pressure (mmHg@25.00 °C) | 2.5 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.71 |
| LogP | 2.091 |
| iLOGP | 2.17 |
| XLOGP3 | 1.97 |
| WLOGP | 2.09 |
| MLOGP | 1.35 |
| ESOL Log S | -1.71 |
| ESOL Solubility (mg/ml) | 2.18 |
| ESOL Solubility (mol/l) | 0.02 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -1.79 |
| Ali Solubility (mg/ml) | 1.82 |
| Ali Solubility (mol/l) | 0.02 |
| Ali Class | Very soluble |
| Silicos-IT LogSw | -1.37 |
| Silicos-IT Solubility (mg/ml) | 4.83 |
| Silicos-IT Solubility (mol/l) | 0.04 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -5.59 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.564 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 2.181 |
| 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 |
