Table 3.
Calculated drug-likeness properties of the most qualified Cat's claw components.
| Compound | MWa | PSAb | n-Rot Bond (0-10) | n-ON (<10)c | n-OHNHd | Log Po/we | Log KHSAf | Caco-2g (nm/s) | App. MDCK (nm/s)h | % HIAi | Lipinski rule of five (≤1) |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Speciophylline | 368.432 | 82.804 | 1 | 8 | 1 | 1.709 | −0.044 | 307 | 153 | 81 | 0 |
| Cadambine | 544.557 | 158.806 | 8 | 11 | 5 | 0.037 | −0.592 | 27 | 11 | 27 | 0 |
| Proanthocyanidin B2 | 578.528 | 209.177 | 10 | 12 | 10 | 0.505 | −0.300 | 1 | 1 | <25 | 1 |
| N3 | 680.800 | 221.219 | 17 | 14 | 3 | 2.578 | −0.497 | 6 | 11 | 85 | 2 |
| Remdesivirj | 602.583 | 196.086 | 16 | 16 | 5 | 1.135 | −0.685 | 37 | 14 | 36 | 2 |
| Ritonavirj | 720.943 | 139.542 | 18 | 11 | 3 | 6.335 | 0.638 | 647 | 1014 | 75 | 2 |
| Lopinavirj | 628.810 | 124.690 | 16 | 9 | 4 | 5.751 | 0.554 | 510 | 598 | 83 | 2 |
aMolecular weight of the hybrid (150–500). bPolar surface area (PSA) (7.0–200 Å2). cn-ON number of hydrogen bond acceptors <10. dn-OHNH number of hydrogen bond donors ≤5. eOctanol water partition coefficient (log Po/w) (–2.0 to 6.5). fBinding-serum albumin (KHSA) (−1.5 to 1.5). gHuman intestinal permeation (<25 poor, >500 great). hMadin-Darby canine kidney (MDCK) cell permeation. iHuman intestinal absorption (% HIA) (>80% is high, <25% is poor). jFDA-approved antiviral drugs used as references.