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Parameters of ADME and drug-likeness of DKC-1 and its 3 derivatives
| Ligand no. | nHA | nAHA | SA | GI | BBB | Pgp | MR | BS | MW (g/mol) | nHBA | nHBD | nRot | TPSA (Å) | iLOGP | WLOGP | nLV |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DKC-1 | 24 | 12 | 2.76 | High | Yes | No | 92.99 | 0.55 | 326.34 | 5 | 2 | 6 | 75.99 | 3.10 | 3.19 | 0 |
| DKC-10 | 62 | 17 | 7.70 | High | No | Yes | 247.92 | 0.17 | 879.07 | 10 | 3 | 30 | 207.92 | 7.18 | 5.81 | 1 |
| DKC-20 | 36 | 12 | 4.12 | High | No | No | 154.84 | 0.17 | 620.37 | 5 | 0 | 12 | 53.99 | 6.09 | 8.00 | 1 |
| DKC-21 | 38 | 12 | 3.98 | High | No | Yes | 152.61 | 0.55 | 524.61 | 9 | 2 | 10 | 100.93 | 4.68 | 1.79 | 1 |
