Table 2.
Drug-likeness physico-chemical properties of curcumin analogues by Molinspiration.
| Compound | miLogP | TPSA (Å) | MW (kDa) | nON | nOHNH | nrotb | Volume (g/mol) |
|---|---|---|---|---|---|---|---|
| CUCM-1 | 3.05 | 96.22 | 368.38 | 6 | 3 | 7 | 331.83 |
| CUCM-2 | 3.35 | 85.23 | 382.41 | 6 | 2 | 8 | 349.36 |
| CUCM-3 | 3.66 | 74.23 | 396.44 | 6 | 1 | 9 | 366.89 |
| CUCM-4 | 2.83 | 126.28 | 398.42 | 8 | 5 | 9 | 356.34 |
| CUCM-7 | 2.62 | 127.44 | 356.33 | 7 | 5 | 6 | 305.76 |
| CUCM-8 | 2.63 | 122.25 | 369.37 | 7 | 5 | 7 | 326.56 |
| CUCM-9 | 2.43 | 118.21 | 340.33 | 6 | 5 | 5 | 296.77 |
| CUCM-14 | 3.06 | 122.25 | 407.42 | 7 | 5 | 9 | 365.86 |
| CUCM-16 | 3.12 | 128.48 | 423.42 | 8 | 5 | 10 | 374.99 |
| CUCM-17 | 3.54 | 111.25 | 407.42 | 7 | 4 | 10 | 366.43 |
| CUCM-18 | 2.71 | 116.45 | 396.39 | 7 | 4 | 9 | 351.26 |
| CUCM-25 | 2.10 | 127.44 | 370.36 | 7 | 5 | 7 | 322.56 |
| CUCM-26 | 2.36 | 128.48 | 399.40 | 8 | 5 | 9 | 352.49 |
| CUCM-36 | 4.63 | 107.22 | 416.43 | 6 | 4 | 7 | 369.15 |
| CUCM-39 | 1.76 | 136.68 | 400.38 | 8 | 5 | 9 | 348.35 |
| CUCM-42 | 2.42 | 131.48 | 413.43 | 8 | 5 | 10 | 369.15 |
| CUCM-45 | 2.66 | 137.71 | 415.40 | 9 | 5 | 10 | 361.48 |
| Curcumin | 3.05 | 96.22 | 368.38 | 6 | 3 | 7 | 331.83 |
MiLogP = molinspiration Octonal/water partition coefficient; nON = number of H-bond acceptor; nOHNH = number of H-bond donors; nrotb = number of rotatable bonds; MW = molecular weight; TPSA = total polar surface area and molecular volume.