| Strength: | medium |
| Common Name: | 6-Isobutylquinoline |
| IUPAC Name: | 6-(2-methylpropyl)quinoline |
| Molecular Formula: | C13H15N |
| SMILES: | CC(C)CC1=CC2=C(C=C1)N=CC=C2 |
| Inchi: | 1S/C13H15N/c1-10(2)8-11-5-6-13-12(9-11)4-3-7-14-13/h3-7,9-10H,8H2,1-2H3 |
| Inchi Key: | YKGUUBIPVHRERN-UHFFFAOYSA-N |
| Cas No: | 68198-80-1 |
| Pyridine |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 0 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 2 |
| PubChem: | 109640 |
| Zinc: | ZINC13282447 |
| OdoRactor: | View |
| TGSC: | View |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 185.26 |
| Mass (g/mol) | 185.12 |
| Molar Refractivity | 61.13 |
| Net Charge | |
| HBD | |
| HBA | 1 |
| Rt Bonds | 2 |
| Rings | 2 |
| TPSA | 12.89 |
| Hetero Atoms | 1 |
| Heavy Atoms | 14 |
| Aromatic Heavy Atoms | 10 |
| Melting Point (°C) | |
| Boiling Point (°C@760.00mm Hg) | 294.00 to 295.00 |
| Vapor Pressure (mmHg@25.00 °C) | 0.003 |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.31 |
| LogP | 3.433 |
| iLOGP | 2.61 |
| XLOGP3 | 3.80 |
| WLOGP | 3.43 |
| MLOGP | 2.99 |
| ESOL Log S | -3.78 |
| ESOL Solubility (mg/ml) | 0.031 |
| ESOL Solubility (mol/l) | 0 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -3.77 |
| Ali Solubility (mg/ml) | 0.03 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -4.93 |
| Silicos-IT Solubility (mg/ml) | 0 |
| Silicos-IT Solubility (mol/l) | 0 |
| Silicos-IT Class | Moderately soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -4.73 |
| Bioavailability Score | 0.55 |
| Caco2 | 1 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.975 |
| CYP1A2 Inhibitor | 1 |
| CYP2C19 Inhibitor | 1 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 1 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 1 |
| Acute Oral Toxicity | 1.722 |
| 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 | 1 |
| OCT2 inhibitor | 0 |
