Structural and In Silico Characterization of Small Molecules Isolated from Eichhornia crassipes

Table 1

In silico drug pharmacokinetic and pharmacodynamic properties of the compounds.

Structural descriptor	Compound 1	Compound 2		Compound 1	Compound 2		Compound 1	Compound 2
	Value		Toxicity	Units/comment		Metabolism	Units/comments
Molecular weight	110.112	188.223	AMES toxicity	No	No	CYP2D6 substrate	No	Yes
LogP	1.0978	1.8863	Max. tolerated dose in human (log mg/kg/day)	1.005	−0.171	CYP3A4 substrate	No	No
#Rotatable bonds	0	8	hERG I inhibitor	No	No	CYP1A2 inhibitor	No	No
#Acceptors	2	2	hERG II inhibitor	No	No	CYP2C19 inhibitor	No	No
#Donors	2	2	Oral rat acute toxicity (LD50)	1.909	1.722	CYP2C9 inhibitor	No	No
Surface area	47.02	77.57	Oral rat chronic toxicity (LOAEL) (mg/kg_bw/day)	2.781	3.147	CYP2D6 inhibitor	No	No
			Hepatotoxicity	No	No	CYP3A4 inhibitor	No	No
			Skin sensitisation	Yes	No
			T. pyriformis toxicity (log ug/L)	−0.335	0.15
			Minnow toxicity (log mM)	2.179	0.902
Absorption	Compound 1	Compound 2		Compound 1	Compound 2		Compound 1	Compound 2
	Units/comment		Distribution	Units/comments		Excretion	Units/comments
Water solubility (log mol/L)	−0.429		VDss in human (log L/kg)	−0.097	−1.241	Total clearance	0.55	1.478
Caco2 permeability (log Papp in 10^−6 cm/s)	1.371	0.755	BBB permeability (log BB)	−0.258	−0.414	Renal OCT2 substrate	No	No
Human intestinal absorption (% absorbed)	76.754	91.905	CNS permeability (log PS)	−1.992	−3.008
P-glycoprotein substrate	No	No
P-glycoprotein II inhibitor	No	No