Table 4.
s/n | Name | QPlogKhsaa | QPlogHERGb | QPPMDCKc | PSAd | QPPCacoe |
---|---|---|---|---|---|---|
1 | STOCK1N-98687 | − 0.609 | − 3.186 | 16.625 | 167.116 | 22.313 |
2 | STOCK1N-89003 | − 0.162 | − 4.296 | 12.643 | 166.082 | 15.527 |
3 | STOCK1N-84615 | − 0.467 | − 4.427 | 4.239 | 165.188 | 5.308 |
4 | STOCK1N-84519 | − 0.452 | − 4.413 | 24.074 | 138.286 | 28.196 |
5 | STOCK1N-92347 | 1.483 | − 7.136 | 422.331 | 89.895 | 863.86 |
6 | STOCK1N-94719 | − 0.315 | − 4.991 | 87.265 | 148.495 | 154.407 |
7 | Lopinavir | 0.553 | − 4.417 | 434.943 | 126.261 | 418.358 |
8 | STOCK1N-98135 | − 0.551 | − 2.219 | 101.839 | 145.381 | 105.75 |
9 | STOCK1N-80093 | − 0.765 | − 6.699 | 14.565 | 163.267 | 38.329 |
10 | STOCK1N-93501 | 1.331 | − 6.592 | 505.625 | 99.173 | 1020.398 |
11 | Ivermectin | 1.566 | − 4.902 | 645.145 | 111.352 | 1278.435 |
aQPlogKhsa Prediction of binding to human serum albumin. Range from − 1.5 to + 1.5
bQPlogHERG Predicted IC50 value for blockage of HERG K + channels. concern below − 5
cQPPMDCK Predicted apparent MDCK cell permeability in nm/sec. MDCK cells are considered to be a good mimic for the blood–brain barrier. QikProp predictions are for non-active transport. < 25 poor, > 500 great
dPSA:Van der Waals surface area of polar nitrogen and oxygen atoms. Range from 7.0 to 200.0
eQPPCaco:Predicted apparent Caco-2 cell permeability in nm/sec. Caco-2 cells are a model for the gutblood barrier. QikProp predictions are for non-active transport. < 25 poor, > 500 great