Table 4.
Drug likeness and ADME/Pharmacokinetics data of DKC derivatives
| Ligand no. | nHA | nAHA | SA | GI | BBB | Pgp | MR | BS |
|---|---|---|---|---|---|---|---|---|
| DKC-1 | 24 | 12 | 2.76 | High | Yes | No | 92.99 | 0.55 |
| DKC-2 | 34 | 12 | 3.91 | High | No | No | 139.44 | 0.55 |
| DKC-3 | 28 | 12 | 3.40 | High | No | No | 106.50 | 0.55 |
| DKC-4 | 32 | 12 | 4.51 | High | Yes | Yes | 125.34 | 0.55 |
| DKC-5 | 28 | 12 | 3.14 | High | No | No | 105.97 | 0.55 |
| DKC-6 | 32 | 12 | 3.59 | Low | No | Yes | 115.66 | 0.55 |
| DKC-7 | 36 | 12 | 3.94 | Low | No | Yes | 128.64 | 0.17 |
| DKC-8 | 34 | 12 | 3.88 | High | No | No | 125.49 | 0.55 |
| DKC-9 | 24 | 12 | 2.76 | High | Yes | No | 92.99 | 0.55 |
| DKC-10 | 62 | 17 | 7.70 | High | No | Yes | 247.92 | 0.17 |
| DKC-11 | 38 | 12 | 4.32 | High | No | Yes | 144.72 | 0.55 |
| DKC-12 | 34 | 12 | 3.77 | High | No | No | 125.80 | 0.55 |
| DKC-13 | 46 | 12 | 5.13 | High | No | Yes | 168.29 | 0.17 |
| DKC-14 | 29 | 12 | 3.55 | High | Yes | No | 106.79 | 0.55 |
| DKC-15 | 31 | 12 | - | - | - | - | 117.38 | - |
| DKC-16 | 34 | 12 | 4.00 | High | No | No | 140.43 | 0.55 |
| DKC-17 | 31 | 12 | - | - | - | - | 117.38 | - |
| DKC-19 | 22 | 12 | 2.56 | High | No | No | 84.05 | 0.55 |
| DKC-20 | 36 | 12 | 4.12 | High | No | No | 154.84 | 0.17 |
| DKC-21 | 38 | 12 | 3.98 | High | No | Yes | 152.61 | 0.55 |
| DKC-22 | 36 | 12 | 3.77 | High | No | Yes | 150.77 | 0.55 |
| DKC-23 | 40 | 12 | 4.29 | High | No | Yes | 174.01 | 0.55 |
| DKC-24 | 36 | 12 | 4.02 | High | No | No | 147.17 | 0.55 |
| DKC-25 | 38 | 12 | 3.99 | High | No | Yes | 160.38 | 0.55 |
| Ligand no. | MW (g/mol) | nHBA | nHBD | nRot | TPSA (Å) | iLOGP | WLOGP | nLV |
|---|---|---|---|---|---|---|---|---|
| DKC-1 | 326.34 | 5 | 2 | 6 | 75.99 | 3.10 | 3.19 | 0 |
| DKC-2 | 462.58 | 5 | 0 | 12 | 53.99 | 5.54 | 6.47 | 0 |
| DKC-3 | 374.30 | 6 | 2 | 6 | 106.50 | 3.26 | 3.97 | 0 |
| DKC-4 | 434.52 | 5 | 0 | 8 | 53.99 | 4.67 | 5.58 | 0 |
| DKC-5 | 386.40 | 7 | 2 | 8 | 94.45 | 3.47 | 3.21 | 0 |
| DKC-6 | 484.50 | 11 | 2 | 10 | 191.07 | 2.11 | 3.11 | 1 |
| DKC-7 | 544.55 | 13 | 2 | 12 | 209.53 | 2.85 | 3.13 | 2 |
| DKC-8 | 474.50 | 9 | 0 | 16 | 90.91 | 4.79 | 3.70 | 0 |
| DKC-9 | 326.34 | 5 | 2 | 6 | 75.99 | 3.10 | 3.19 | 0 |
| DKC-10 | 879.07 | 12 | 3 | 30 | 207.92 | 7.18 | 5.81 | 1 |
| DKC-11 | 530.61 | 9 | 0 | 20 | 90.91 | 5.55 | 3.87 | 1 |
| DKC-12 | 474.50 | 9 | 4 | 16 | 134.91 | 3.87 | 1.25 | 0 |
| DKC-13 | 650.71 | 13 | 0 | 28 | 127.83 | 6.31 | 3.76 | 2 |
| DKC-14 | 398.41 | 7 | 0 | 10 | 72.45 | 4.13 | 3.46 | 0 |
| DKC-15 | 421.44 | 7 | 2 | 9 | 109.01 | - | 4.01 | 0 |
| DKC-16 | 462.58 | 5 | 2 | 10 | 75.99 | 4.98 | 6.21 | 0 |
| DKC-17 | 421.44 | 7 | 2 | 9 | 109.01 | - | 4.01 | 0 |
| DKC-19 | 298.29 | 5 | 4 | 4 | 97.99 | 1.95 | 2.59 | 0 |
| DKC-20 | 620.37 | 5 | 0 | 12 | 53.99 | 6.09 | 8.00 | 1 |
| DKC-21 | 524.61 | 9 | 2 | 10 | 100.93 | 4.68 | 1.79 | 1 |
| DKC-22 | 492.61 | 7 | 2 | 10 | 82.47 | 4.50 | 3.32 | 0 |
| DKC-23 | 550.69 | 9 | 2 | 10 | 88.95 | 5.18 | 0.86 | 1 |
| DKC-24 | 496.64 | 7 | 2 | 14 | 82.47 | 5.56 | 4.57 | 0 |
| DKC-25 | 520.66 | 7 | 2 | 10 | 82.47 | 5.16 | 4.10 | 1 |
nHA number of heavy atoms, nAHA number of aromatics heavy atoms, SA synthetic accessibility, GI gastrointestinal absorption, BBB blood–brain barrier permeant, Pgp P-glycoprotein substrate, MR molecular refractivity, MW molecular weight, nHBD number of hydrogen bond donor, nHBA number of hydrogen bond acceptor, nRot number of rotatable bonds, BS bioavailability score, TPSA topological polar surface area, WLOGP water partition coefficient, nLV number of Lipinski violation