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. 2021 Aug 7;9(1):49. doi: 10.1007/s40203-021-00109-7

Table 4.

ADME (pharmacokinetic) properties of investigated natural products and reference compounds

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