Table 1.

Predicted pharmacokinetic and toxicity properties of plakortinic acids C (1) and D (2). The predicted ADMET properties were generated using the pkCSM server. The antimalarial drug chloroquine (CQ) was used as a control.

Parameters	Predictors	CQ	Plakortinic Acids C (1) and D (2)	Unit
Absorption	Water solubility	−4.249	−4.392	log mol/L
	Caco2	1.624	0.635	log Papp
	Intestinal abs	89.95	93.557	% Absorbed
	Skin perm	−2.679	−2.735	log Kp
	Pgp subs	Yes	No	Yes/No
	Pgp I inh	No	No	Yes/No
	Pgp II inh	No	Yes	Yes/No
Distribution	VDss	1.332	−0.121	log L/kg
	Fraction unbound	0.191	0.089	Fu
	BBB perm	0.349	−0.681	log BB
	CNS perm	−2.191	−2.894	log PS
Metabolism	CYP2D6 subs	Yes	No	Yes/No
	CYP3A4 subs	Yes	Yes	Yes/No
	CYP1A2 inh	No	No	Yes/No
	CYP2C19 inh	No	No	Yes/No
	CYP2C9 inh	No	No	Yes/No
	CYP2D6 inh	Yes	No	Yes/No
	CYP3A4 inh	No	No	Yes/No
Excretion	Total clearance	1.092	0.953	log mL/min/kg
	Renal OCT2 subs	Yes	No	Yes/No
Toxicity	AMES	Yes	No	Yes/No
	Max tol dose	−0.167	−0.336	log mg/kg/day
	hERG I inh	No	No	Yes/No
	hERG II inh	Yes	No	Yes/No
	Oral rat LD50	2.85	2.128	mol/kg
	Oral rat LOAEL	1.026	0.526	log mg/kg_bw/day
	Hepatotoxicity	Yes	No	Yes/No
	Skin sens	No	No	Yes/No
	T. pyriformis	1.558	0.307	Numeric (log ug/L)
	Minnow	0.747	−1.011	Numeric (log mM)