Table 3.
Predicted ADME Scores of selected hit drugs.
| Drug Bank ID | Mol.Wt. | logPo/w | logS | logHERG | PCaco | logBB | PMDCK | PercentHumanOralAbsorption | logKp |
|---|---|---|---|---|---|---|---|---|---|
| DB07042 | 354.414 | 1.093 | −3.802 | −5.074 | 45.02 | −2.287 | 17.332 | 49.979 | −4.894 |
| DB13035 | 418.448 | 3.853 | −5.506 | −7.053 | 145.67 | −0.436 | 205.849 | 88.228 | −4.51 |
| DB13604 | 184.284 | −0.044 | −0.509 | −3.796 | 105.815 | −0.393 | 48.293 | 62.924 | −8.016 |
| DB08253 | 214.266 | 0.057 | 0.246 | −3.674 | 66.012 | −0.427 | 53.321 | 59.846 | −4.892 |
logP o/w: Predicted octanol/water partition coefficient (−2.0–6.5).
logS: Predicted aq.solubility (−6.5–0.5).
logHERG: Predicted IC50 value for blockage of HERG K + channel (below −5).
QPPCaco: Caco-2 cell permeability in nm/s. Caco-2 cells are a model for the gut–blood barrier (<25 poor, >500 great).
logBB: Predicted brain/blood partition coefficient (−3.0–1.2).
Percent human oral absorption predicted human oral absorption on 0–100% scale (>80% high, <25% poor).
MDCK predicted apparent MDCK cell permeability in nm/sc. MDCK cells are considered to be a good mimic for the blood–brain barrier <25 poor, >500 great
logKp: Predicted skin permeability (−8.0–1.0)