Table 2.
ADME parameters predicted by computational studies.
| Compounds | QPlogP o/w |
HBA | HBD | PSA | % HOA | QPlogS | QPPCaco | QPlogBB |
|---|---|---|---|---|---|---|---|---|
| 3a | 1.73 | 7.3 | 3 | 124.8 | 72.28 | -3.595 | 92.7 | −2.09 |
| 3b | 1.07 | 8.0 | 4 | 147.3 | 61.12 | -3.282 | 36.2 | −2.57 |
| 3c | 2.48 | 7.3 | 2 | 111.2 | 85.85 | -3.911 | 303.7 | −1.56 |
| 3d | 2.54 | 8.0 | 2 | 120.1 | 86.24 | -4.056 | 303.7 | −1.65 |
| 3e | 1.79 | 8.0 | 3 | 133.0 | 73.14 | -3.708 | 98.7 | −2.15 |
| 3f | 2.45 | 6.5 | 2 | 102.4 | 85.70 | -3.817 | 303.2 | −1.48 |
| 3g | 3.58 | 7.5 | 2 | 104.4 | 92.35 | -5.709 | 303.2 | −1.63 |
| 3h | 2.92 | 6.5 | 2 | 102.4 | 88.48 | -4.519 | 303.2 | −1.34 |
| 3i | 2.84 | 6.5 | 2 | 102.4 | 87.96 | -4.287 | 303.2 | −1.34 |
| 3j | 2.68 | 6.5 | 2 | 100.7 | 88.97 | -3.839 | 388.8 | −1.30 |
| 3k | 2.67 | 6.5 | 2 | 102.4 | 86.99 | -4.154 | 303.2 | −1.38 |
| 3l | 2.47 | 6.5 | 2 | 102.1 | 85.90 | -3.837 | 305.7 | −1.46 |
| 3m | 2.62 | 6.5 | 2 | 102.4 | 86.73 | -4.045 | 303.2 | −1.39 |
QPlogP o/w: Predicted octanol/water partition coefficient (−2.0 to 6.5). HBA: Hydrogen bonding acceptors (2 to 20). HBD: Hydrogen bonding donor (0 to 6). PSA: Van der Waals surface area of polar nitrogen and oxygen atoms (7 to 200). % HOA: Percentage of human absorption by oral route (<25%-low; >80%-high). QPlogS: Aqueous solubility (−6.5 to 0.5); QPPCaco: Permeability in Caco-2 cell assay, model for intestinal absorption (<25–low; >500–high); QPlogBB: Permeability in the blood-brain barrier (−3.0 to 1.2).