| Strength: | high |
| Common Name: | 1-Hepten-3-OL |
| IUPAC Name: | hept-1-en-3-ol |
| Molecular Formula: | C7H14O |
| SMILES: | CCCCC(C=C)O |
| Inchi: | 1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 |
| Inchi Key: | PZKFYTOLVRCMOA-UHFFFAOYSA-N |
| Cas No: | 4938-52-7 |
| Alcohols |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 2 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 2 |
| PubChem: | 21057 |
| Zinc: | ZINC2037494 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 114.19 |
| Mass (g/mol) | 114.104 |
| Molar Refractivity | 36.45 |
| Net Charge | |
| HBD | 1 |
| HBA | 1 |
| Rt Bonds | 4 |
| Rings | |
| TPSA | 20.23 |
| Hetero Atoms | 1 |
| Heavy Atoms | 8 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 155.00 |
| Vapor Pressure (mmHg@25.00 °C) | 1.162 |
| Vapor Density (Air =1) | 3.9 |
| Fraction Csp3 | 0.71 |
| LogP | 1.724 |
| iLOGP | 2.22 |
| XLOGP3 | 2.01 |
| WLOGP | 1.72 |
| MLOGP | 1.74 |
| ESOL Log S | -1.55 |
| ESOL Solubility (mg/ml) | 3.22 |
| ESOL Solubility (mol/l) | 0.028 |
| ESOL Class: esol_class | Very soluble |
| Ali Log S | -2.06 |
| Ali Solubility (mg/ml) | 0.99 |
| Ali Solubility (mol/l) | 0.01 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -1.34 |
| Silicos-IT Solubility (mg/ml) | 5.17 |
| Silicos-IT Solubility (mol/l) | 0.05 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -5.57 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.5 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 3.326 |
| 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 |
