Table 1.

Predicted drug-likeness properties of potential compounds

Ligand name		MW	Log P	Log S	HBA	HBD	Number of rotb	PSA	Number of violations	Refractivity	Number of atoms	Heavy atoms	Drug-likeness score	Drug score
1	Naringenin	272.252	2.5099	−2.64	5	3	1	86.99	0	71.5705	32	20	1.9	0.84
2	Tryphanthrine	248.235	1.9301	−3.75	4	0	0	51.96	0	70.7725	27	19	3.28	0.84
3	Dicoumarin	336.293	2.9014	−6.83	6	2	2	100.88	0	92.025	37	25	1.3	0.43
4	Swertianin	274.225	2.0716	−4.06	6	3	1	100.13	0	72.551	30	20	−0.47	0.34
5	Diosmetin	300.262	2.5854	−2.87	6	3	2	100.13	0	80.481	34	22	2.07	0.83
6	Apigenin	270.236	2.5768	−2.86	5	3	1	90.9	0	73.989	30	20	1.21	0.47
7	Honokiol	266.333	4.2218	−4.53	2	2	5	40.46	0	84.136	38	20	−3.01	0.12
8	Luteolin	286.235	2.2824	−2.56	6	4	1	111.13	0	76.012	31	21	1.9	0.84
9	Thaliporphine	341.4	3.108	−3.44	5	1	3	51.16	0	100.472	48	25	5.81	0.8
10	Oxymatrine	264.363	1.781	0.07	4	0	0	49.74	0	82.952	43	13	−3.09	0.5
11	Wedelolactone	314.245	2.8178	−4.07	7	3	1	113.27	0	82.323	33	23	−1.08	0.3
12	Desmethylwedelolactone	300.219	2.5148	−3.75	7	4	0	124.27	0	77.854	30	22	−1.23	0.3
13	Berberine	336.36	3.0963	−2.34	5	0	2	40.8	0	94.874	43	25	1.92	0.56
14	Andrographolide	350.448	1.9626	−2.95	5	3	3	86.99	0	95.2144	55	25	−4.59	0.43
15	Ladanein	314.288	2.8884	−3.19	6	2	3	89.13	0	84.95	37	23	−1.69	0.49
16	Curcumin	368.378	3.3699	−3.62	6	2	8	93.06	0	102.803	47	27	−3.95	0.4
17	Genistein	270.236	2.5768	−2.73	5	3	1	90.9	0	73.989	30	20	1.16	0.17
18	Loganin	390.382	−2.1508	−1.16	10	5	5	155.14	0	87.366	53	27	−3.92	0.45
19	Epicatechin	290.267	1.5461	−1.76	6	5	1	110.38	0	74.3338	35	21	1.92	0.87
20	Hypophyllanthin	430.489	3.6543	−4.18	7	0	8	64.61	0	115.298	61	31	2.2	0.38
21	Quercetin	302.235	1.988	−2.49	7	5	1	131.36	0	78.035	32	22	1.6	0.3
22	Silymarin/silibinin	482.434	2.3627	−3.41	10	5	4	155.14	0	120.55	57	35	1.64	0.64
23	Phyllanthin	418.522	4.0314	−3.43	6	0	13	55.38	0	117.682	64	30	3.06	0.67
24	Lucidone	256.252	2.194	−2.65	4	1	4	63.6	0	70.1768	31	19	−1.46	0.55
25	Jatrorrhizine	338.376	3.0818	−2.5	5	1	3	51.8	0	97.326	45	25	1.4	0.62
26	Caruilignan C	294.299	1.5729	−1.91	6	0	4	63.22	0	73.061	39	21	3.84	0.92
27	Verbenalin	388.366	−1.9426	−1.21	10	4	5	151.98	0	86.4042	51	27	−6.05	0.44
28	Geranyl acetone	194.313	4.0483	−2.86	1	0	6	17.07	0	63.857	36	14	−4.59	0.22
29	Nobiletin	402.393	3.5116	−3.85	8	0	7	85.59	0	106.872	51	29	3	0.26
30	Tetradecanoic acid	228.37	4.7721	−3.7	2	1	12	37.3	0	71.1838	44	16	−25.22	0.12

Notes: Log P denotes lipophilicity, and log S denotes aqueous solubility. Violations represent Lipinski’s rule-of-five violations.

Abbreviations: MW, molecular weight; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; rotb, rotatable bonds; PSA, polar surface area.