Table 3.

In silico pharmacokinetic and toxicity prediction study of ZINC12660672, ZINC08740166 and ZINC12876445.

Parameters	ZINC12660672	ZINC08740166	ZINC12652500
Mutagenicity a	NO	NO	NO
Tumorigenicity b	NO	NO	NO
Irritant c	NO	NO	NO
Reproductive effect d	NO	NO	NO
Solubility e	−1.37	−3.01	−1.93
cLogP f	−2.24	1.26	−1.61
Drug-likeness g	−6.68	4.62	−1.86
Molecular weight	451.0	437.0	369.0
Drug score h	0.41	0.78	0.15

^a Mutagenicity: induction of permanent transmissible changes in the structure of the genetic material of cells or organisms; ^b Tumorigenicity: process by which neoplastic cells grown in tissue culture form tumors; ^c Irritant: stimulus from the compound which causes irritation; ^d Reproductive effect: adverse effect of compounds that interferes with the reproductive organs of an organism, such as genitalia and gonads; ^e Solubility: estimated logS value, a unit stripped logarithm (base 10) of the solubility measured in mol/L; ^f cLogP: logarithm of the partition coefficient of the compound between n-octanol and water log (octanol/water); ^g Drug-likeness value of compound’s drug-like properties; ^h Drug score: combines drug-like properties, cLogP, logS, molecular weight and factors of toxicity risk management in one handy value used to judge the compound’s overall potential to qualify as a drug candidate.