Table 2.
ADME property analysis results of the top ten TMPRSS2 hits
| ZINC ID | Stars | Mol. Wt | DHB | AHB | logP | logS | SASA | Volume | PCaco | logBB | Met | HOA | %HOA | Rule of 5 | Rule of 3 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ZINC000095912839 | 1 | 372.374 | 4 | 6.45 | 1.379 | −3.252 | 587.033 | 1078.585 | 37.612 | −2.185 | 9 | 2 | 63.215 | 0 | 1 |
| ZINC000085597504 | 1 | 408.493 | 2 | 4.95 | 4.983 | −6.871 | 807.329 | 1401.973 | 208.189 | −2.314 | 8 | 1 | 100 | 0 | 2 |
| ZINC000001507228 | 0 | 301.344 | 2 | 3.75 | 1.098 | −1.639 | 521.363 | 934.161 | 72.758 | −1.24 | 3 | 3 | 66.696 | 0 | 0 |
| ZINC000095099473 | 0 | 288.256 | 3 | 4.75 | 0.995 | −2.917 | 495.052 | 843.446 | 68.744 | −1.673 | 5 | 3 | 65.652 | 0 | 0 |
| ZINC000059086766 | 0 | 316.353 | 5 | 6.6 | 1.344 | −2.908 | 607.826 | 1046.292 | 116.858 | −2.115 | 6 | 3 | 71.822 | 0 | 0 |
| ZINC000000526288 | 0 | 335.362 | 3 | 5.5 | 2.339 | −4.06 | 586.698 | 1037.563 | 250.565 | −1.311 | 5 | 3 | 83.575 | 0 | 0 |
| ZINC000069482080 | 0 | 260.289 | 3 | 3.95 | 1.951 | −2.982 | 480.34 | 825.059 | 928.411 | −0.539 | 3 | 3 | 91.484 | 0 | 0 |
| ZINC000001532029 | 0 | 282.338 | 3 | 3.2 | 3.132 | −4.245 | 595.228 | 1005.189 | 451.749 | − 1.337 | 4 | 3 | 92.803 | 0 | 0 |
| ZINC000000077285 | 1 | 202.299 | 3 | 1 | 2.214 | −1.869 | 477.652 | 789.083 | 325.184 | −0.168 | 4 | 3 | 84.871 | 0 | 0 |
| ZINC000000038256 | 0 | 343.314 | 3 | 7.45 | 1.765 | −3.479 | 585.803 | 1030.364 | 199.105 | −1.425 | 5 | 3 | 78.432 | 0 | 0 |
Optimum values: stars (number of properties or descriptor values that fall outside the 95% range of similar values for known drugs): 0–5; Mol Wt. (molecular weight): 130–725; DHB (hydrogen bond donors): 0–6; AHB (hydrogen bond acceptors): 2 –20; logP (predicted octanol/water partition coefficient): 2.0–6.5; logS (predicted aqueous solubility): −6.5 to 0.5;SASA (solvent accessible surface area): 300–1000 A3; volume: 500–2000 A3; PCaco (predicted apparent Caco-2 cell permeability in nm/s): < 25 poor, > 500 great; logBB (predicted brain/blood barrier partition coefficient): −3.0 to 1.2; Met (number of likely metabolic reactions): 1–8; HOA (human oral absorption): 1 low, 2 medium, 3 high; % HOA (% human oral absorption): > 80% high, < 25% low; number of violations of Lipinski’s Rule of 5 (the rules are: Mol. Wt. < 500, logPo/w < 5, DHB ≤ 5, AHB ≤ 10. Compounds that satisfy these rules are considered drug-like): maximum 4; number of violations of Jorgensen’s Rule of 3 (The three rules are: QPlogS > −5.7, QPPCaco > 22 nm/s, no. of primary metabolites < 7. Compounds with fewer and preferably no violation of these rules are more likely to be orally available): maximum 3.