Table 4 Drug-likeness and pharmacokinetic parameters of the designed dengue virus serotype 2 NS-5 protease inhibitors evaluated using Swiss-ADME
Molecule | MW | #H-bond acceptors | #H-bond donors | TPSA | Consensus log P | GI absorption | Pgp substrate | CYP1A2 inhibitor | CYP2C19 inhibitor | CYP2C9 inhibitor | CYP2D6 inhibitor | CYP3A4 inhibitor | Lipinski #violations | PAINS #alerts | Bioavailability score | Synthetic accessibility |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34a | 349.2 | 4 | 1 | 87.39 | 3.89 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.26 |
34b | 365.2 | 5 | 2 | 107.62 | 3.5 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 1 | 0.55 | 3.29 |
34c | 365.2 | 5 | 2 | 107.62 | 3.55 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.33 |
34d | 362.24 | 4 | 1 | 93.18 | 3.74 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.39 |
34e | 362.24 | 4 | 1 | 93.18 | 3.74 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.39 |
34f | 363.23 | 4 | 1 | 87.39 | 3.83 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.42 |
34g | 363.23 | 4 | 1 | 87.39 | 3.86 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.41 |
34h | 363.23 | 4 | 1 | 87.39 | 3.85 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.43 |
34i | 363.23 | 4 | 1 | 87.39 | 3.83 | High | (−) | (+) | (+) | (+) | (−) | (−) | 0 | 0 | 0.55 | 3.42 |
34j | 397.27 | 5 | 0 | 140.1 | 3.04 | Low | (−) | (+) | (+) | (−) | (−) | (−) | 0 | 0 | 0.55 | 3.43 |
Ribavirin | 244.2 | 7 | 4 | 143.72 | − 2.05 | Low | (−) | (−) | (−) | (−) | (−) | (−) | 0 | 0 | 0.55 | 3.89 |
SAH | 384.41 | 9 | 5 | 207.93 | − 2.14 | Low | (−) | (−) | (−) | (−) | (−) | (−) | 1 | 0 | 0.55 | 4.69 |