Table 1.
Predicted physicochemical properties of 5-FU, 1, and 3.
| Compd. | Lipinski's rulea |
Veber's rulea |
MDDR-like ruleb | ||||
|---|---|---|---|---|---|---|---|
| MW | cLogP | HBD | HBA | RBN | TPSA | ||
| 5-FU | 130.08 | −0.66 | 2 | 4 | 0 | 58.20 | nondrug-like |
| 1 | 267.12 | 1.94 | 1 | 3 | 3 | 38.05 | mid-structure |
| 3 | 508.28 | 1.86 | 1 | 9 | 11 | 119.83 | drug-like |
| Optimal | ≤500 | ≤5 | ≤5 | ≤10 | ≤3 | ≤140 | – |
aMolecular weight (MW), calculated LogP (cLogP), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA), rotatable bonds number (RBN), topological polar surface area (TPSA). Calculator plugins were used for structure-property prediction and calculation, Marvin 20.21.0, ChemAxon (https://www.chemaxon.com).
bMDL Drug Data Report (MDDR) was predicted using PreADMET web-based application (http://preadmet.bmdrc.kr).