Table 4.
Calculated drug-likeness properties for glycoalkaloids α-solanine, α-chaconine, and solanidine.
| Compound | M.W. a | PSA b | n-Rot Bond (0–10) | n-ON (<10) c | n-OHNH d | Log Po/w e | LogKHSA f | Caco-2 g (nm/s) | App.MDCK (nm/s) h | % HIA i | % HOA j | Lipinski Rule of Five |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| α-chaconine | 852.070 | 199.560 | 15 | 15 | 8 | −0.091 | −0.875 | <25 poor | <25 poor | <25poor | Low | 3 |
| α-solanine | 868.069 | 220.534 | 17 | 16 | 9 | −0.860 | −1.157 | <25 poor | <25 poor | <25poor | Low | 3 |
| Solanidine | 397.643 | 22.288 | 1 | 2 | 1 | 5.007 | 0.554 | 1049 | 576 | 100 | High | 0 |
a Molecular weight of the hybrid (150–500). b Polar surface area (PSA) (7.0–200 Å2). c n-ON number of hydrogen bond acceptors ≤10. d n-OHNH number of hydrogens bonds donors ≤5. e Octanol water partition coefficient (log Po/w) (−2.0 to 6.5). f Binding-serum albumin (KHSA) (−1.5 to 1.5). g Human intestinal permeation (<25 poor, >500 great). h Madin-Darby canine kidney (MDCK) cells permeation. i Human intestinal absorption (% HIA) (>80% is high, <25% is poor). j Model for Human Oral Absorption.