Table 3. Comparison of computational pharmokinetic and pharmacodynamic properties of HAT therapeutics to merulin A analogues.

	MW	ADMET BBB	ADMET BBB level	ADMET Absorption	ADMET Hepatotoxicity Probability	ADMET PPB Level	ADMET ALogP98	QED (weighted)	T.b.b IC50 (uM)
Suramin	1296	n/a	4	3	0.98	1	4.447	0.016	0.007
Melarsoprol	398	n/a	4	0	0.913	0	2.108	0.5556	0.002
Pentamidine	340	n/a	4	0	0.764	0	2.658	0.302	0.03
Eflornithine	182	−1.826	3	0	0.066	0	−0.742*	0.390	59.0
Merulin A (1)	254	−0.287	2	0	0.574	0	2.436	0.708	4
Merulin B (6)	284	−0.827	3	0	0.536	0	1.753	0.690	8
Merulin C (7)	282	−0.834	3	0	0.45	0	1.730	0.688	0.8
12	416	−0.094	2	0	0.213	1	4.25	0.701	0.06
30	483	n/a	4	0	0.437	1	4.707	0.587	0.42

MW - Molecular weight; ADMET BBB – log of brain/blood partition coefficient; ADMET BBB Level – Ranking of the LogBB values into the following levels: 0 - Very high (value≥0.8), 1 – High (0.8>value≥0.0), 2 – Medium (0.0>value≥−0.8), 3 – Low (value<−0.8), 4 – Undefined; ADMET Hepatotoxicity Probability; ADMET PPB Level – plasma protein binding level: the lower the number the better; QED - quantitative estimate of drug-likeness: the bigger the number the more drug-like, weighted using QED_w,mo. [17].