SwissADME predictions of drug likeness (Lipinski rule) with other physicochemical properties including water solubility (Ali log S) for compounds 1a, 8a and 13aa.
| Compound | Lipinski rules | Violation | Water solubility | ||||||
|---|---|---|---|---|---|---|---|---|---|
| MW ≤ 500 | HB acceptor ≤ 10 | HB donor ≤ 5 | TPSA | MLOGP ≤ 4.15 | Rotatable bonds ≤ 9 | Yes or 0 | Ali log S | Ali class | |
| 1a | 194.26 | 2 | 2 | 95.39 | −0.14 | 3 | 0 | −2.31 | Very soluble |
| 8a | 276.31 | 5 | 1 | 109.08 | −0.14 | 3 | 0 | −2.31 | Very soluble |
| 13a | 350.44 | 5 | 1 | 106.36 | 2.19 | 4 | 0 | −6.33 | Moderate |
a
MW: molecular weight ≤ 500; log P: lipophilicity < 4.15; HBA: hydrogen bond acceptor ≤ 10; HBD: hydrogen bond donor ≤ 5; TPSA (topological polar surface area) 20–130 Å2.