Table 2.

ADME properties of top 10 compounds

Name	MWa	QP log Po/wb	QP log Sc	hERGd	QPPCacoe	#metaf	% of human oral absorptiong	PSAh
Mol-1	495.5	3.101	−5.937	−4.501	445.183	1	92.508	129.074
Mol-2	440.8	4.729	−7.098	−7.386	672.57	2	100	83.906
Mol-3	469.5	5.595	−7.359	−5.051	2027.07	4	100	73.209
Mol-4	440.8	4.718	−7.11	−7.402	669.552	2	100	83.9
Mol-5	468.5	4.492	−5.53	−7.054	852.599	5	100	66.617
Mol-6	430.5	3.65	−5.578	−7.343	218.116	4	90.175	98.849
Mol-7	478.5	4.987	−9.002	−7.986	220.322	3	100	115.009
Mol-8	485.4	3.724	−6.294	−6.838	599.355	3	100	111.596
Mol-9	431.8	3.214	−4.394	−6.302	1487.57	2	100	87.507
Mol-10	483.5	4.217	−5.901	−8.664	218.599	4	93.515	93.087

^aMolecular weight (<500)

^bPredicted octanol/water partition coefficient (from −2.0 to 6.5)

^cPredicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5)

^dPredicted blockage of hERG K⁺ channel (reasonable value < −6)

^ePredicating Caco-2 cell permeability in nm·s⁻¹ (<25 poor, >500 great)

^fNumber of likely metabolic reactions (1–8)

^g% of human oral absorption (<25% is weak and >80% is strong)

^hPolar surface area (140 needed for compound to permeate cell membranes)