Assessment of drug-like properties of the lead molecules and fumarate as verified by Qikprop (Schrodinger 9.0).

aLigand IDs are of the Maybridge, NCI, FDA ligand databases.
bMolecular weight (<500 Da).
cHydrogen bond donors (<5).
dHydrogen bond acceptors (<10).
ePredicted octanol/water partition co-efficient log p (recommended range: −2.0 to 6.5).
fPredicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5).
gPredicted IC50 value for blockage of HERG K+ channels (acceptable range: above −5.0).
hPredicted Caco-2 cell permeability in nm/s (acceptable range: 25 is poor and .500 is great).
iPercentage of human oral absorption (<25% is poor and >80% is high).
jPrediction of binding to human serum albumin (acceptable range: −1.5 to 1.5).