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Table 2 Predicted physico-chemical properties of the compounds

From: Characterization of PfTrxR inhibitors using antimalarial assays and in silicotechniques

Molecule log P octanol/water (M) log S aqueous solubility (M) Polar surface area (PSA) Apparent caco-2 permeability (nm/sec) Apparent MDCK permeability (nm/sec)
1,4 NQ 0.486 −0.764 57.199 954 470
2,4 DNPS 1.406 −3.444 177.135 5 2
4-NBT 0.746 −1.414 75.626 382 385
3-DAP 1.249 −0.313 32.353 819 441
3-DAP-enol 1.800 −1.170 25.296 842 454
MD 0.880 −1.312 55.456 1225 616
CQ 4.276 −3.585 24 1364 1862
Range 95% of drugs (−2.0 / 6.5) (−6.5 / 0.5) (7.0 / 330.0) (<25 poor, >500 great) (<25 poor, >500 great)