Table 4.

Physicochemical and pharmacokinetics properties of the lead compounds

s/n	Compound name	amol_MW	bdonorHB	caccptHB	dQPlogPo/w	ePSA	fRuleOfFive
1	STOCK1N-69160	383.874	4.25	7.25	− 0.666	140.754	0
2	STOCK1N-68604	393.441	2	10.2	2.083	104.865	0
3	STOCK1N-66718	468.465	3.5	9.5	1.473	199.74	1
4	STOCK1N-69717	638.734	5	14.75	1.576	199.588	2
5	STOCK1N-84011	542.455	4	9.5	2.018	212.758	2
6	STOCK1N-59841	442.47	1.5	7.5	3.617	144.614	0
7	STOCK1N-67398	427.453	2	8.25	2.889	122.859	0

s/n	Compound name	aQPlogKhsa	bQPlogHERG	cQPPMDCK	dQPlogBB	eQPPCaco
1	STOCK1N-69160	− 0.822	− 1.349	8.342	− 1.548	2.431
2	STOCK1N-68604	− 0.173	− 5.65	324.327	− 0.915	676.635
3	STOCK1N-66718	− 0.949	1.177	0.476	− 2.638	0.433
4	STOCK1N-69717	− 0.513	− 4.049	10.348	− 3.652	12.142
5	STOCK1N-84011	0.185	− 3.957	0.184	− 3.525	0.536
6	STOCK1N-59841	0.06	− 3.826	12.305	− 2.108	15.768
7	STOCK1N-67398	0.268	− 6.786	44.501	− 1.228	98.106
8	STOCK1N-65477	− 0.641	− 1.73	5.536	− 2.3	5.842

^aMolecular weight of the molecule (Range:130.0–725.0)

^bPredicted octanol/water partition coefficient. (Range: − 2.0–6.5)

^cNumber of hydrogen bond donors (Range: 0.0–6.0)

^dNumber of hydrogen bond acceptors (Range: 2.0–20.0)

^ePSA:Van der Waals surface area of polar nitrogen and oxygen atoms. Range from 7.0 to 200.0

^fNumber of violations of Lipinski’s rule of five (Range: maximum is 4)

^aQPlogKhsa:Prediction of binding to human serum albumin. Range from – 1.5 to + 1.5

^bQPlogHERG:Predicted IC50 value for blockage of HERG K + channels. Concern below –5

^cQPPMDCK:Predicted apparent MDCK cell permeability in nm/sec. MDCK cells are considered to be a good mimic for the blood–brain barrier. QikProp predictions are for non-active transport. < 25 poor, > 500 great

^dQPlogBB:Predicted brain/blood partition coefficient. Range from – 3.0 to 1.2

^eQPPCaco: Predicted apparent Caco-2 cell permeability in nm/sec. Caco-2 cells are a model for the gutblood barrier. QikProp predictions are for non-active transport. < 25 poor, > 500 great