Table 2.
Physicochemical properties of the ‘lead hit compounds’ determined using Swiss ADME server.
| Compounds | Molecular formula | Molecular weight (g/mol) | No. of heavy atoms | No. of aromatic heavy atoms | Fraction Csp3 | No. of rotatable bonds | No. of H-bond acceptor | No. of H-bond donor | Molar refractivity | TPSA (Å2) |
|---|---|---|---|---|---|---|---|---|---|---|
| Buddlenol-A | C31H34O11 | 582.6 | 42 | 18 | 0.32 | 13 | 11 | 4 | 152.25 | 153.37 |
| Citrusin-B | C27H36O13 | 568.57 | 40 | 12 | 0.48 | 13 | 13 | 7 | 139.04 | 196.99 |
| 9-hydroxycanthin-6-one | C14H8N2O2 | 236.23 | 18 | 16 | 0 | 0 | 2 | 1 | 70.49 | 54.34 |
| Bruceolline-B | C26H28N2O12 | 560.51 | 40 | 16 | 0.46 | 6 | 13 | 7 | 134.19 | 212.9 |
| Prosopine | C18H37NO3 | 315.49 | 22 | 0 | 1.0 | 12 | 4 | 4 | 96.73 | 72.72 |
| Fisetinidol | C15H14O5 | 274.27 | 20 | 12 | 0.2 | 1 | 5 | 4 | 72.31 | 90.15 |
| Picrasidine-X | C14H12N2O3 | 256.26 | 19 | 13 | 0.14 | 3 | 4 | 2 | 71.05 | 75.35 |