Table 3.

Predicted ADME/Tox properties of the selected molecules.

Title	PlogPo/w	PlogHERG	PPCaco	PlogBB	PlogKhsa	Rule of Five	Rule of Three	DILI	AMES test
Natural products Database
ZINC38139713	−2.121	−5.416	1.309	−4.338	−1.188	3	2	No	No
ZINC31165691	−1.867	−5.528	1.429	−4.253	−1.006	2	2	No	Yes
ZINC31167921	0.804	−5.031	65.528	−2.689	−0.76	3	1	No	No
ZINC31165101	−0.877	−3.278	0.158	−0.993	−0.745	2	1	Yes	No
ZINC38143727	−2.267	−5.061	1.702	−4.211	−1.256	3	2	No	No
Enamine Database
Z3040398264	1.826	−2.535	494.741	−0.749	−0.656	0	0	Yes	Yes
Z2706637055	0.34	−1.803	79.251	−1.525	−0.874	0	0	Yes	No
Z2229246315	1.586	−6.605	51.077	−1.382	−0.119	0	1	Yes	Yes
Z3061991917	3.218	−3.996	1477.416	−0.497	0.067	0	0	No	No
Z2063273911	−0.313	−2.725	6.233	−1.443	−0.833	0	1	Yes	Yes
Specs Database
ZINC49781425	−3.276	−5.758	0.455	−5.324	−1.593	3	2	No	No
ZINC67912395	−1.311	−3.556	0.042	−5.703	−1.313	3	2	No	No
ZINC67911229	−1.857	−5.011	2.708	−3.864	−1.148	3	2	No	No
ZINC15675289	1.338	−3.899	215.845	−1.186	−0.605	0	0	Yes	No
ZINC44305556	−2.274	−5.505	1.551	−4.266	−1.258	3	2	No	No

PlogPo/w: Predicted octanol/water partition coefficient. (-2.0 – 6.5).

PlogHERG: Predicted IC₅₀ value for blockage of HERG K⁺ channels. (concern below -5).

PPCaco: Predicted apparent Caco-2 cell permeability in nm/sec. (25 poor, >500 great).

PlogBB: Predicted brain/blood partition coefficient. (–3.0–1.2).

PlogKhsa: Prediction of binding to human serum albumin. (−1.5–1.5).

Rule of five: Number of violations of Lipinski’s rule of five. (Maximum is 4).

Rule of three: Number of violations of Jorgensen’s rule of three. (Maximum is 3).

DILI: Drug Induced Liver Injury prediction.

AMES: AMES toxicity prediction for carcinogenicity.