Anti-inflammatory, Antibacterial, Toxicological Profile, and In Silico Studies of Dimeric Naphthoquinones from Diospyros lotus

Table 3

In silico pharmacokinetic predictions of the isolated phytochemicals.

	Parameters	Compound no.
		1	2	3	4	5	6
Molecular properties	Mol. wt.	404.37	404.37	390.347	374.348	434.4	420.373
	Log	3.34	3.12	2.81	3.11	3.12	2.82
	Rot. bonds	2	2	1	1	3	2
	HBA	7	7	7	6	8	8
	HBD	2	2	3	2	2	3
	Surface area	170.4	170.46	163.7	158.98	181.9	175.25
	Water solubility	-4.00	-3.721	-3.515	-3.909	-3.851	-3.937
	HIA	82.3	82.68	78.791	80.12	83.462	78.738
Distribution	VDss	0.563	0.451	0.676	0.337	0.532	0.434
	Fraction unbound	0.045	0.108	0.15	0.116	0.117	0.164
	BBB	-0.28	-0.616	-1.191	-0.421	-0.845	-1.438
	CNS penetration	-2.951	-2.962	-2.943	-2.781	-3.06	-3.092
Clearance	Total clearance	0.409	0.286	0.228	0.249	0.368	0.307
Toxicity	hERG I & II inhibitors	No	No	No	No	No	No
	Oral rat acute toxicity (LD50) (mol/kg)	2.286	2.344	2.243	2.241	2.32	2.267
	Hepatotoxicity	No	No	No	No	No	No