Table 8.

Toxicity properties of molecules

	Desloratadine	Levocetirizine	Fexofenadine	CAPE	Quercetin	Melatonin	Curcumin	Vit C
hERG blockers	0.866	0.918	0.888	0.37	0.053	0.202	0.41	0.008
DILI	0.684	0.012	0.003	0.115	0.783	0.739	0.01	0.383
AMES Mutagenicity	0.405	0.079	0.011	0.565	0.586	0.613	0.411	0.314
Rat oral acute toxicity	0.882	0.489	0.389	0.064	0.48	0.253	0.177	0.046
FDAMDD	0.84	0.53	0.963	0.362	0.789	0.847	0.325	0.042
Carcinogenicity	0.198	0.118	0.02	0.221	0.6	0.549	0.124	0.356
Hematotoxicity	0.567	0.298	0.049	0.015	0.032	0.637	0.038	0.171
RPMI-8226 Immunitoxicity	0.067	0.025	0.039	0.025	0.023	0.07	0.105	0.02
A549 cytotoxicity	0.582	0.036	0.099	0.477	0.582	0.068	0.628	0.004
Hek293 cytotoxicity	0.51	0.347	0.652	0.473	0.561	0.112	0.652	0.011
Drug-induced Neurotoxicity	0.973	0.94	0.86	0.204	0.009	0.715	0.395	0.033

hERG Blockers: Molecules with IC50 £10 mM or ³50% inhibition at 10 mM were classified as hERG+ (Category 1), while molecules with IC50 > 10 mM or < 50% inhibition at 10 mM were classified as hERG− (Category 0). The output value is the probability of being hERG+, within the range of 0 to 1

Drug Induced Liver Injury: Category 1: drugs with a high risk of DILI; Category 0: drugs with no risk of DILI. The output value is the probability of being toxic

AMES Toxicity: Category 1: Ames positive(+); Category 0: Ames negative(−); The output value is the probability of being toxic

Rat Oral Acute Toxicity. Category 0: low-toxicity, > 500 mg/kg; Category 1: high-toxicity; < 500 mg/kg. The output value is the probability of being toxic, within the range of 0 to 1

FDA Maximum (Recommended) Daily Dose. Category 1: FDAMDD (+); Category 0: FDAMDD (−); The output value is the probability of being positive

Carcinogenicity: Category 1: carcinogens; Category 0: non-carcinogens; The output value is the probability of being toxic

RPMI-8226 Immunitoxicity: Category 0: non-cytotoxicity (−); Category 1: cytotoxicity (+). The output value is the probability of being ototoxicity (+), within the range of 0 to 1

A549 Cytotoxicity and Hek293 Cytotoxicity: Category 0: non-cytotoxicity (−); Category 1: cytotoxicity (+). The output value is the probability of being ototoxicity (+), within the range of 0 to 1

Hematotoxicity: Category 0: non-hematotoxicity (−); Category 1: hematotoxicity (+). The output value is the probability of being hematotoxicity (+), within the range of 0 to 1