Table 3 Drug-likeness and oral bioavailability analysis of the selected compounds based on lipinski’s rule of five.
From: High-throughput in vitro screening and in silico analysis for Zika virus inhibitor identification
Property | Criteria | Cephalotaxine | Docusate sodium | Saikosaponin B2 | NGI-1 | AEBSF-HCl | Probucol | Aloperine | |
|---|---|---|---|---|---|---|---|---|---|
Molecular weight (MW) | ≤ 500 Da | 315.36 | 444.56 | 780.98 | 394.51 | 239.69 | 516.31 | 232.36 | |
LogP | ≤ 5 | 1.64 | 2.11 | 1.86 | 2.18 | 1.62 | 8.256 | 2.12 | |
Hydrogen bond donors (HBD) | ≤ 5 | 1 | 0 | 9 | 1 | 1 | 2 | 1 | |
Hydrogen bond acceptors (HBA) | ≤ 10 | 5 | 7 | 13 | 5 | 4 | 2 | 2 | |
Rotatable bonds | Usually ≤ 10 | 1 | 18 | 7 | 6 | 3 | 8 | 0 | |
RO5 violations | < 1 | 0 | 1 | 3 | 0 | 0 | 2 | 0 | |
