PMC:7755033 / 31166-32823 JSONTXT

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{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7755033","sourcedb":"PMC","sourceid":"7755033","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7755033","text":"Table 2. PASS analysis of WS phytoconstituents versus FDA-approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib).\nPhysicochemical properties\nS. No. Ligands Lipinski’s rule of 5 parameters\n% Absorption(\u003e50%)a Topological polar surface area (Å)2(TPSA)b(\u003c160 Å) MW (\u003c500) clog Pc(\u003c5) Hydrogen bond donors(NOHNH)(≤5) Hydrogen bond acceptors(NON)≤10) Number of rotatable bonds(≤10) Lipinski’s violation (LV)\n1. Withaferin A 75.76 96.36 470.61 2.49 2 6 3 0\n2. Withanolide A 75.76 96.36 470.61 2.56 2 6 2 0\n3. Withanolide B 82.74 76.13 454.61 3.42 1 5 2 0\n4. Withanolide D 75.76 96.36 470.61 2.56 2 6 2 0\n5. Withanolide E 68.78 116.59 486.61 1.77 3 7 2 0\n6. Withanone 75.76 96.36 470.61 2.60 2 6 2 0\n7. Viscosalactone B 68.78 116.59 488.62 1.92 3 7 3 0\n8. Anaferine 94.81 41.12 224.35 1.47 2 3 4 0\n9. Withasomnine 102.85 17.83 184.24 2.65 0 2 1 0\n10. Losartan 77.09 92.5 422.9 3.95 2 5 8 0\n11. Procainamide 88.85 58.4 235.33 0.93 2 3 6 0\n12. Cinacalcet 104.86 12 357.4 5.65 1 4 6 1\n13. Arbidol 81.4 80 477.4 4.17 1 5 8 0\n14. Hydroxychloroquine 92.31 48.38 335.88 3.08 2 4 9 0\n15. Oberadilol 67.95 119 484 2.80 4 7 10 0\n16. Poziotinib 82.57 76.6 491.3 5.29 1 7 6 1\nRule: aPercentage absorption was calculated as: % absorption = 109 – [0.345 × topological polar surface area].\nbTopological polar surface area (defined as a sum of surfaces of polar atoms in a molecule).\ncLogarithm of compound partition coefficient between n-octanol and 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