Anticholinesterase activities of novel isoindolin-1,3-dione-based acetohydrazide derivatives: design, synthesis, biological evaluation, molecular dynamic study

Table 3 Physicochemical properties of compound 8a

	Parameters	Value		Parameters	Value
Physicochemical property	Molecular weight	498.23	Distribution	VD	0.551
	Volume	520.78	Distribution	BBB penetration	+
	Density	0.957	Metabolism	CYP1A2 inhibitor	–
	nHA	8		CYP1A2 substrate	+
	nHD	1		CYP2C9 inhibitor	+
	nRot	13		CYP2C9 substrate	+
	nRing	4		CYP2D6 inhibitor	+
	MaxRing	9		CYP2D6 substrate	+
	nHet	8	Excretion	CL	5.826
	fChar	0	Excretion	T1/2	0.659
	TPSA	91.31	Toxicity	AMES toxicity	–
	logP	4.094		H-HT	–
	logD	3.377		AMES toxicity	–
Absorption	Caco-2 permeability	− 5.135		Carcinogencity	–
	MDCK permeability	3.2e−05		Skin sensitization	–
	Pgp-inhibitor	–		Acute toxicity rule	0
	Pgp-substrate	–	Medicinal chemistry	SAscore	2.325
	HLA	+	Medicinal chemistry	Lipinski rule	Accepted

ISSN: 2661-801X