Table 4.

Structural; physicochemical; biochemical; pharmacokinetics and toxicity properties of compound.

Compound ID	Molecule name	MW	Logs	Logo/w	Accept H	Donor H	QPPCaco	QPlogBB	%Human OralAbso	QPlogHERG	SASA
C9H12CIN3O4	Cyclocytidine hydrochloride	225.204	−1.46	−0.83	8.1	3	165.556	−1.174	2	−3.383	405.11
C10H11F3N2O5	Trifluridine	296.203	−2.39	−0.369	8.6	3	64.161	−1.313	2	−3.425	468.898
C5H12O5	Adonitol	152.147	−0.39	−1.833	8.5	5	116.056	−1.571	2	−2.772	343.539
C17H25N3O2O5S	Meropenem	383.462	−1.52	−1.357	9.7	2	3.353	−1.491	2	−1.869	651.295
C10H15N5O3	Penciclovir	253.26	−1.76	−1.443	8.9	5	20.823	−2.494	2	−4.113	488.808
C10H14N2O5	Telbivudine	242.231	−1.88	−1.058	8.6	3	59.067	−1.595	2	−4.089	452.618
C22H28N2O11	Oxytetracycline dihydrate	460.44	−2.31	−0.097	9.95	4	1.985	−2.494	1	−5.178	643.727
C8H8O5	Methylgallate	184.148	−1.44	−0.187	4.25	3	111.267	−1.421	3	−3.787	391.928
C6H12O5	2-deoxy-D-glucose	164.158	−0.83	−1.687	8.5	4	138.202	−1.268	2	−2.771	349.196
C9H6O4	Daphnetin	178.144	−1.37	0.113	4	2	221.972	−0.943	2	−3.796	359.267

MW: Molecular weight; logs: Predicted aqueous solubility; logo/w: Predicted octanol/water partition coefficient; AccptH: Estimated number of hydrogen bonds that would be accepted by the solute from water molecules in an aqueous solution; DonorH: Estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution; QPPCaco: Predicted apparent Caco-2 cell permeability in nm/sec (Caco2 cells are a model for the gut-blood barrier); QPlogBB: Predicted brain/blood partition coefficient; % Human Oral Abs: Predicted human oral absorption on 0 to 100% scale; QPlog HERG: Predicted IC50 value for blockage of HERG K + channels; SASA: Solvent Accessible Surface Area.