Table 2.
Predicted ADMET profiles of selected four SARS-CoV-2 Mpro inhibitors/modulators compounds
| Parameters | ChemDiv_D658-0159 | ChemDiv_F431-0433 | Enamine_Z3019991843 | Asinex_LAS_51389260 |
|---|---|---|---|---|
| 1 MW (g/mol) | 452.93 | 452.57 | 326.39 | 356.37 |
| 2NHA | 32 | 32 | 24 | 26 |
| 3NAHA | 16 | 15 | 15 | 17 |
| 4NRB | 8 | 8 | 7 | 6 |
| 5TPSA (Å2) | 62.99 | 101.64 | 56.51 | 107.97 |
| 6LogS | −5.09 | −4.1 | −3.81 | −3.45 |
| 7SC | Highly | Highly | Moderately | Highly |
| Soluble | Soluble | Soluble | Soluble | |
| 8GI | High | High | High | High |
| 9BBB | No | No | No | No |
| 10vROF | 0 | 0 | 0 | 0 |
| 11vGhose | 0 | 0 | 0 | 0 |
| 12vVeber | 0 | 0 | 0 | 0 |
| 13BS | 0.55 | 0.55 | 0.55 | 0.55 |
| 14SA | 3.25 | 3.82 | 3.30 | 3.03 |
| iLOGp | 4.18 | 3.78 | 3.09 | 3.14 |
1Molecular weight; 2No.of heavy atoms; 3No. of aromatic heavy atoms; 4No. of rotatable bonds; 5Topological polar surface area; 6Solubility; 7Solubility class; 8Gastrointestinal absorption; 9Blood–brain barrier penetration; 10Violation of Lipinski’s rule of five; 11Violation of Ghose's rule; 12Violation of Veber’s rule; 13Bioavailability score; 14Synthetic accessibility