TABLE 4.
ADME molecular descriptors of compounds designed to inhibit SARS-CoV-2 Mpro.
| Compound | MW (g/mol) | LogP | HBA | HBD | TPSA (Å2) | RB |
|---|---|---|---|---|---|---|
| 13b | 593.67 | 2.27 | 7 | 4 | 164.70 | 17 |
| CTR6 | 388.41 | 0.94 | 6 | 4 | 123.24 | 6 |
| 7HC6 | 304.34 | 0.93 | 6 | 2 | 77.15 | 4 |
| 7HC5 | 259.3 | 2.27 | 4 | 1 | 53.68 | 2 |
| CTR9 | 309.27 | −0.16 | 7 | 5 | 140.23 | 6 |
| 7HC3 | 261.27 | 1.40 | 5 | 1 | 62.91 | 2 |
| 8HQ6 | 287.36 | 1.16 | 5 | 2 | 59.83 | 4 |
| CTR4 | 378.42 | 0.65 | 6 | 4 | 123.24 | 10 |
| CTR5 | 325.27 | −0.71 | 8 | 6 | 160.46 | 6 |
| CTR1 | 323.3 | −0.31 | 7 | 5 | 140.23 | 7 |
| CTR3 | 337.32 | 0.02 | 7 | 4 | 129.23 | 8 |
| 8HQ5 | 242.32 | 2.52 | 3 | 1 | 36.36 | 2 |
| 8HQ7 | 244.29 | 1.65 | 4 | 1 | 45.59 | 2 |
| 78HC2 | 236.18 | 0.62 | 6 | 3 | 107.97 | 2 |
| CTR7 | 364.39 | 0.83 | 6 | 4 | 123.24 | 9 |
| CTR2 | 486.35 | 1.99 | 7 | 4 | 129.23 | 14 |
| CTR8 | 293.27 | 0.31 | 6 | 4 | 120.00 | 6 |
| 78HC1 | 226.61 | 1.54 | 4 | 2 | 70.67 | 1 |
| 7HC2 | 219.24 | 1.63 | 4 | 2 | 62.47 | 3 |
| 7HC4 | 229.23 | 1.61 | 4 | 2 | 62.47 | 3 |
| 7HC1 | 205.21 | 1.29 | 4 | 2 | 62.47 | 2 |
| 8HQ4 | 216.28 | 2.22 | 3 | 2 | 45.15 | 4 |
| 7HC7 | 210.61 | 2.03 | 3 | 1 | 50.44 | 1 |
| 8HQ8 | 212.25 | 1.85 | 3 | 2 | 45.15 | 3 |
| 8HQ2 | 188.23 | 1.53 | 3 | 2 | 45.15 | 2 |
| 8HQ3 | 202.25 | 1.85 | 3 | 2 | 45.15 | 3 |
| 8HQ1 | 193.63 | 2.30 | 2 | 1 | 33.12 | 1 |