Table 1 ADME/T predictions for the eight hits and MK-D-046.

Compound	MW (Da)^a	TPSA (Å²)^b	log P^c	Lipinski Ro5 violations^d	HIA^e	HLM stability^f	Promiscuity^g	Human hepatotoxicity^h	Carcinogenicityⁱ
1	764.23	235.34	1.891	1	0.13	0.94	0.11	0.00	0.59
2	807.75	30.93	13.22	1	0.00	0.01	0.04	0.62	0.48
3	788.45	170.6	6.112	1	0.01	0.00	0.02	0.09	0.14
4	342.14	134.37	1.313	0	0.00	0.343	0.32	0.99	0.74
5	275.08	94.95	2.079	0	0.00	1.00	0.30	0.73	0.57
6	339.1	115.54	0.202	0	0.01	0.01	0.94	0.95	0.57
7	489.11	212.89	− 1.652	1	0.51	0.03	0.03	0.03	0.81
8	504.17	268.68	− 3.369	1	1.00	0.00	0.01	0.41	0.07
MK-D-046	498.16	105.59	1.561	0	0.00	1.00	0.02	0.95	0.21

^aMolecular weight (recommended range of 130–725 Da, based on 95% of marketed drugs).
^bTopological polar surface area (Best: 0–140).
^cThe logarithm of the partition coefficient of the molecule between n-octanol and water at pH = 7.4
^dhydrogen bond donors ≤ 5, hydrogen bond acceptors ≤ 10, log P ≤ 5, and MW ≤ 500 Da (≥ 2 violations lead to possible poor permeability or absorption).
^eProbability of human intestinal absorption (1 for HIA < 30% or 0 for HIA ≥ 30%).
^fProbability of human liver microsomal stability (1 for unstable ≤ 30 min or 0 for stable > 30 min).
^gProbability of promiscuity (1 for promiscuous compounds or 0 for non-promiscuous compounds).
^hProbability of human hepatotoxicity (1 for hepatotoxic compounds or 0 for non-hepatotoxic compounds).
ⁱProbability of carcinogenicity (1 for carcinogens or 0 for non-carcinogens).

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