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Table 6 The ADME/T test results of the best 4 ligand molecules along with the two positive controls

From: Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach

Class Properties Bellidifolin Naringenin Apigenin Coptisine Donepezil (positive control 1) Galantamine (positive control 2)
Absorption Caco-2 permeability Optimal Optimal Optimal Optimal Optimal Optimal
Pgp-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Inhibitor Non-inhibitor
Pgp-substrate Non-substrate Non-substrate Non-substrate Non-substrate Non-substrate Substrate
Human Intestinal Absorption (HIA) HIA positive HIA positive HIA positive HIA negative HIA positive HIA positive
Distribution Plasma Protein Binding Moderate Moderate Optimal Low Optimal Low
BBB (Blood–Brain Barrier) BBB positive BBB positive BBB negative BBB positive BBB positive BBB positive
Metabolism CYP450 1A2 inhibitor Inhibitor Inhibitor Inhibitor Inhibitor Non-inhibitor Non-inhibitor
CYP450 1A2 substrate Substrate Substrate Non-substrate Substrate Non-substrate Substrate
CYP450 3A4 inhibitor Non-inhibitor Inhibitor Inhibitor Non-inhibitor Non-inhibitor Non-inhibitor
CYP450 3A4 substrate Non-substrate Non-substrate Non-substrate Substrate Substrate Substrate
CYP450 2C9 inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor
CYP450 2C9 substrate Substrate Non-substrate Substrate Non-substrate Non-substrate Non-substrate
CYP450 2C19 inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor Non-inhibitor
CYP450 2C19 substrate Substrate Non-substrate Non-substrate Substrate Substrate Non-substrate
CYP450 2D6 inhibitor Non-inhibitor Non-inhibitor Inhibitor Inhibitor Inhibitor Inhibitor
CYP450 2D6 substrate Substrate Non-substrate Non-substrate Substrate Substrate Substrate
Excretion T1/2 (h) 1.0 0.9 1.3 1.8 1.6 1.7
Toxicity hERG (hERG Blockers) Non-blocker Blocker Blocker Blocker hERG positive Non-blocker
H-HT (Human Hepatotoxicity) HHT positive HHT negative HHT positive HHT negative HHT positive HHT positive
Ames (Ames Mutagenicity) Ames positive Ames negative Ames negative Ames negative Ames negative Ames negative
DILI (Drug Induced Liver Injury) DILI positive DILI positive DILI positive DILI positive DILI negative DILI negative