Table 5.
Compliance of compounds to the theoretical parameters of oral bioavailability and drug likeness properties
| Compound name | Aqueous solubility | Blood-brain barrier penetration | Cytochrome P450 2D6 binding | Hepatotoxicity | Intestinal absorption | Plasma protein binding | PSA | AlogP98 |
|---|---|---|---|---|---|---|---|---|
| X-12 | 2 (low) | 4 (undefined) | False (non inhibitor) | True (toxic) | 2 (poor) | True (highly bounded) | 144.094 | 3.876 |
| X-19 | 2 (low) | 4 (undefined) | False (non inhibitor) | True (toxic) | 1 (moderate) | True (highly bounded) | 111.393 | 4.343 |
| X-29 | 2 (low) | 4 (undefined) | False (non inhibitor) | True (toxic) | 1 (moderate) | True (highly bounded) | 136.121 | 2.112 |
| X-32 | 2 (low) | 3 (low) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 98.004 | 3.309 |
| X-3S | 3 (good) | 3 (low) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 106.934 | 2.158 |
| X-39 | 2 (low) | 3 (low) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 98.004 | 3.309 |
| X-40 | 2 (low) | 4 (undefined) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 103.42 | 3.58 |
| X-44 | 2 (low) | 3 (low) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 79.811 | 2.73 |
| X-4S | 2 (low) | 2 (medium) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 70.881 | 3.952 |
| X-48 | 2 (low) | 3 (low) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 100.626 | 3.093 |
| X-49 | 2 (low) | 2 (medium) | False (non inhibitor) | True (toxic) | 0 (good) | True (highly bounded) | 91.696 | 3.595 |
| Doxorubicin | 2 (low) | 4 (undefined) | False (non inhibitor) | True (toxic) | 3 (very poor) | False (poorly bounded) | 209.31 | −0.044 |
Abbreviations: AlogP, the logarithm of the partition coefficient between n-octanol and water; PSA, polar surface area.