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) |