Table 5.
Pharmacokinetics properties predicted by QikProp simulation.
| Lead Ligands | QP log P (o/w) a | QP log S b | QP log HERG c | QP log Kp d | % HOA in GI e | Qual HOA Model f | Lipinski’s Rule of 5 Violations g |
|---|---|---|---|---|---|---|---|
| [CMIM]Cl | 1.859 | −0.503 | −6.903 | −4.295 | 88 | HIGH | 0 |
| [CHIM]Cl | 3.511 | −1.523 | −6.728 | −3.877 | 100 | HIGH | 0 |
| [COIM]Cl | 4.028 | −1.573 | −6.404 | −3.748 | 100 | HIGH | 0 |
| [CDIM]Cl | 4.523 | −1.684 | −6.197 | −3.628 | 100 | HIGH | 0 |
a QP log P for octanol/water. 95% Drugs range (−2.0–6.5); b Predicted aqueous solubility. Log S, S in dm3 is the solute concentration in a saturated solution in equilibrium with the crystalline solid. (−6.5–0.5); c HERG K+ channel blockage; log IC50. Concern below −5.000; d QP log Kp for skin permeability. Kp in cm/h; e % model for Human Oral Absorption in Gastro Intestinal System. <20% in poor; f Quality of model for Human Oral Absorption in Gastro Intestinal System. >80% in high; g Maximum is 4.