TABLE 5.

Predicted ADME-related properties of the compounds by Qikprop.

Compound	QPlogPo/W a	QPlogS b	QPLogBB c	QPPCaco d	QPlogHERG e	QPlogKhsa f
a	4.35	−3.74	−0.82	1,229.50	−4.82	0.34
b	4.91	−5.72	−1.33	883.74	−6.82	0.46
c	4.72	−4.19	−1.14	1,069.83	−5.62	0.35
d	4.90	−4.91	−0.99	1,122.13	−5.76	0.40
e	4.49	−3.75	−0.87	1,149.62	−4.66	0.27
Erlotinib	3.87	−4.09	−0.68	2,681.58	−5.62	0.09

^aPredicted water/gas partition coefficient (acceptable range is −2.0–6.5).

^bPredicted aqueous solubility, S in mol/L (acceptable range is−6.5–0.5).

^cPredicted brain/blood partition coefficient, default is −3.0 to + 1.2.

^dPredicted Caco-2 cell permeability in nm/s (<25, poor; >500, great).

^ePredicted IC₅₀ value for blockage of HERG K⁺ channels (> −5).

^fPredicted value of binding to human serum albumin (range is −1.5 to 1.5).