Table 3.

Some computed QikProp descriptors. The maximum (Max), minimum (Min) and average (Avg) values for molecules in the EANPDB as well as the recommended range.

Descriptors	Max	Min	Avg	Recommended range
mol_MW a	1237.39	73.00	348.82	130.0–725.0
QPlogP o/w b	17.18	‐7.09	3.45	−2.0–6.5
donorHB c	17.00	0.00	1.33	0.0–6.0
accptHB d	44.50	0.00	5.04	2.0–20.0
#rotor e	47.00	0.00	6.04	0–15
QPlogBB f	2.43	−10.13	−1.05	−3.0–1.2
QPlogKp g	10.13	−14.35	−2.71	−8.0–−1.0
QPlogHERG h	‐0.83	−8.47	−4.59	concern below −5
#metab i	0.00	20.00	4.53	1–8
TPSA j	1621.47	244.81	619.67	300.0–1000.0
QPlogS k	0.98	−18.87	−4.62	−6.5–0.5
QPlogKhsa l	4.11	−3.15	0.33	−1.5–1.5

^a Molecular weight (DA), ^b Logarithm of the octanol/water partition coefficient, ^c Number of H‐bond donors, ^d Number of H‐bond acceptors, ^e Number of rotatable single bonds, ^f Logarithm of the blood/brain barrier partition coefficient, ^g Logarithm of the skin permeability coefficient, ^h Logarithm of the HERG blockage coefficient, ⁱ Number of metabolites, ^j Total polar surface area, ^k Logarithm of the water solubility parameter, ^l Logarithm of the binding constant to human serum albumin.