Table 2.
Lipinski’s rule-of-five drug-likeliness properties of potential ICL inhibitors.
| Compounds | Fluconazole | Itaconic Acid | p-Anisic Acid | Caffeic Acid | Rosmarinic Acid |
|---|---|---|---|---|---|
| mi LogP | −0.12 | −0.343 | 1.91 | 0.941 | 1.63 |
| TPSA | 81.664 | 74.598 | 46.53 | 77.755 | 144.52 |
| n atoms | 22 | 9 | 11 | 13 | 26 |
| MW | 306.276 | 130.099 | 152.15 | 180.16 | 360.32 |
| n ON | 7 | 4 | 3 | 4 | 8 |
| n OHNH | 1 | 2 | 1 | 3 | 5 |
| n violations | 0 | 0 | 0 | 0 | 0 |
| n rotb | 5 | 3 | 2 | 2 | 7 |
| MV | 248.97 | 111.171 | 136.59 | 154.50 | 303.54 |
Abbreviations: mi LogP—Hydrophobicity measurement: octanol:water partition coefficient; TPSA—Topological polar surface area; MW—Molecular weight; n ON—Hydrogen bond acceptor; n OHNH—number of hydrogen bond donor; n violations—number of Lipinski’s rule-of-five violations; n rotb—number of rotatable bonds; MV—Molecular volume.