Evaluation of Toxicity and Oxidative Stress of 2-Acetylpyridine-N(4)-orthochlorophenyl Thiosemicarbazone

Table 2

ADMET properties for TSC01 calculated by the admetSAR software.

Model	Result	Probability
Absorption
Blood-brain barrier	BBB+	0.7444
Human intestinal absorption	HIA+	0.8710
Caco-2 permeability	Caco2+	0.6079
P-glycoprotein substrate	Nonsubstrate	0.7056
P-glycoprotein inhibitor	Noninhibitor	0.6840
	Noninhibitor	0.9545
Renal organic cation transporter	Noninhibitor	0.6903
Distribution
Subcellular localization	Mitochondria	0.7431
Metabolism
CYP450 2C9 substrate	Nonsubstrate	0.7205
CYP450 2D6 substrate	Nonsubstrate	0.8450
CYP450 3A4 substrate	Nonsubstrate	0.6216
CYP450 1A2 inhibitor	Inhibitor	0.8960
CYP450 2C9 inhibitor	Noninhibitor	0.5897
CYP450 2D6 inhibitor	Noninhibitor	0.7296
CYP450 2C19 inhibitor	Inhibitor	0.8249
CYP450 3A4 inhibitor	Inhibitor	0.6117
CYP inhibitory promiscuity	High CYP inhibitory promiscuity	0.8773
Excretion and toxicity
Human ether-a-go-go-related gene inhibition	Weak inhibitor	0.8621
	Noninhibitor	0.8652
AMES toxicity	Non-AMES toxic	0.6435
Carcinogens	Noncarcinogens	0.7408
Fish toxicity	High FHMT	0.9966
Tetrahymena pyriformis toxicity	High TPT	0.9920
Honey bee toxicity	Low HBT	0.8145
Biodegradation	Not ready biodegradable	1.0000
Acute oral toxicity	III	0.5041
Carcinogenicity (three-class)	Nonrequired	0.5814
ADMET predicted profile—regression
Model	Value	Unit
Absorption
Aqueous solubility	-3.7207	logS
Caco-2 permeability	1.2948	logPapp, cm/s
Toxicity
Rat acute toxicity	2.8508	LD50, mol/kg
Fish toxicity	1.2528	pLC50, mg/L
Tetrahymena pyriformis toxicity	1.4066	pIGC50, μg/L