Table 5.
Predicted ADMET and Lipinski’s parameters.
| Compound | Violation of Rule of 5 (≤1) | HBA (≤10) | HBD (≤5) | Log P (≤5) | MW (≤500) | NROTB (≤10) | %ABS | PSA A2 ≤90 |
|---|---|---|---|---|---|---|---|---|
| 1 | 0 | 4 | 2 | 4.41 | 310.452 | 6 | 88.66 | 58.93 |
| 3 | 1 | 4 | 4 | 6.43 | 477.658 | 10 | 82.59 | 76.54 |
| 4 | 1 | 5 | 2 | 6.94 | 459.643 | 8 | 89.63 | 56.14 |
| 5 (thione) | 1 | 4 | 2 | 6.84 | 459.643 | 7 | 92.33 | 48.30 |
| 5 (thiol) | 5 | 2 | 6.96 | 459.643 | 7 | 92.21 | 48.68 | |
| BHT | 0 | 1 | 1 | 4.87 | 220.350 | 2 | 101.81 | 20.81 |
| Vitamin E * | - | - | - | 10.44 | 430.71 | - | 98.73 | 29.74 |
| Vitamin C * | - | - | - | −1.70 | 176.12 | - | 71.23 | 109.49 |
* Vitamin E and C are outside the “rule of 5” [52], BHT—butylated hydroxytoluene, HBA—hydrogen bond acceptor, HBD—hydrogen bond donor, NROTB—number of rotated bonds, PSA—polar surface area.