Table 10.

Prediction of pharmacokinetic and toxicological properties of molecules with better pICT₅₀ values

	Pharmacokinetic Parameters			Toxicological Parameters
Molecules	HIA (%)	PPB (%)	BBB (C.brain/C.blood)	Mutagenicity	Carcinogenicity
				Result	Rat	Mouse
Caffeine	93.82	14.07	0.33	Mutagenic	Positive	Negative
Molecule 03	88.13	75.91	1.60	Mutagenic	Negative	Negative
ZINC08706084	96.27	50.13	0.59	Mutagenic	Negative	Negative
ZINC08706127	96.89	55.18	0.75	Mutagenic	Negative	Negative
ZINC08706191	97.53	64.25	0.65	Mutagenic	Positive	Positive
ZINC08709887	98.83	89.15	0.47	Mutagenic	Negative	Negative
ZINC08725388	98.83	94.19	0.28	Mutagenic	Negative	Negative
ZINC08990240	97.41	63.51	1.09	Mutagenic	Negative	Negative
ZINC08992920	97.53	63.15	0.80	Mutagenic	Positive	Negative
ZINC10104345	97.41	74.20	0.18	Mutagenic	Negative	Negative
ZINC10104357	96.89	60.59	0.90	Mutagenic	Negative	Negative
ZINC10233742	96.89	68.86	0.15	Mutagenic	Negative	Negative

HIA = Human Intestinal Absorption; PPB = Plasma Protein Binding; BBB = Blood-Brain Barrier Penetration