Pharmacophore generation and atom-based 3D-QSAR of N-iso-propyl pyrrole-based derivatives as HMG-CoA reductase inhibitors

Organic and Medicinal Chemistry Letters

Table 4 ADME properties of selected hits with the docking score

ZINC ID	logPo/w^a	logS^b	logHERG ^c	logBB ^d	% Oral absorption ^e	Predicted activity	Docking score
14010678	3.61	−5.58	−3.61	−1.97	57.81	5.7	−9.22
35655503	2.05	−4.10	−2.87	−1.04	70.66	5.52	−9.34
26508465	−0.97	−2.25	−3.06	−2.22	32.50	5.98	−9.16
02554357	3.45	−6.05	−3.93	−0.92	79.57	5.23	−8.95

^aPredicted octanol/water partition co-efficient log p (acceptable range: −2.0 to 6.5).
^bPredicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5).
^cPredicted IC₅₀ value for blockage of HERG K+ channels (acceptable range: below −6.0).
^dPredicted blood brain barrier permeability(acceptable range: −3 to 1.2).
^ePercentage of human oral absorption (.25% is poor and .80% is high).