Virtual Screening and Network Pharmacology-Based Study to Explore the Pharmacological Mechanism of Clerodendrum Species for Anticancer Treatment

Table 2

ADME/Toxicity profiling of 58 NCs using PreADMET server and Osiris Property Explorer.

Sl no.	Name	ADME properties						Toxicity poperties
		BBB	Caco2	HIA	MDCK	PPB	SP	Mutagenic	Tumorigenic	Irritant	Reproductive effective	Drug-likeness	Drug-score
L1	17-Hydroxyteuvincen-5(6)-enone G	0.08	21.06	87.65	112.07	78.43	−3.39	Green	Green	Green	Green	−5.39	0.4
L2	17-Hydroxyteuvincenone G	0.08	21.06	86.22	82.68	83.04	−4.48	Green	Green	Green	Green	−6.39	0.39
L3	3-4-Dihydroxyphenylethanol	0.87	19.36	79.62	93.87	3.04	−3.28	Green	Green	Green	Green	−1.3	0.59
L4	3′-hydroxy-3,4-dimethoxychalcone	0.16	37.44	95.58	26.08	90.00	−2.45	Green	Green	Green	Green	3.18	0.81
L5	5-Hydroxy-3′,4′,7-trimethoxyflavone	0.01	31.47	96.48	1.94	87.11	−3.44	Green	Green	Green	Green	3.26	0.8
L6	6,7-Dehydroroyleanone	1.37	22.52	95.46	224.09	100	−2.23	Green	Green	Green	Green	−7.61	0.39
L7	7-Hyroxy flavanone	0.81	13.49	95.23	39.39	94.35	−3.04	Green	Green	Green	Green	0.37	0.68
L8	Acacetin7-glucuronide	0.15	12.79	93.04	20.23	90.91	−3.36	Green	Green	Green	Green	−1.47	0.51
L9	Acacetin 7-glucoside	0.03	7.73	65.89	0.16	68.77	−4.51	Green	Green	Green	Green	−4.87	0.39
L10	Acacetin	0.01	8.50	50.56	0.075	74.30	−4.36	Green	Green	Green	Green	−1.35	0.46
L11	Apigenin 7,4′-dimethyl ether	0.08	34.57	95.99	8.56	88.96	−3.30	Green	Green	Green	Green	−1.47	0.49
L12	Apigenin-7-O-glucoside	0.03	7.21	47.10	0.64	73.43	−4.52	Green	Green	Green	Green	−2.29	0.44
L13	Arabinose	0.11	0.56	32.86	0.60	1.49	−4.63	Green	Green	Green	Green	−2.87	0.52
L14	Astragalin	0.035	11.14	25.17	1.14	57.57	−4.64	Green	Green	Green	Green	−2.68	0.42
L15	Aucubin	0.05	9.93	20.68	0.53	25.22	−5.06	Green	Green	Green	Green	−4.15	0.47
L16	Aurantiamide	1.60	21.66	93.43	67.00	95.74	−2.75	Green	Green	Green	Green	1.74	0.64
L17	Baicalein	0.77	1.28	88.10	101.90	98.98	−4.13	Green	Green	Green	Green	0.75	0.75
L18	Cabreuvin	0.01	45.21	97.92	2.71	85.23	−3.38	Green	Green	Green	Green	1.69	0.76
L19	Calceolarioside A	0.04	13.51	29.56	0.04	78.78	−3.68	Green	Green	Green	Green	−9.86	0.38
L20	Chrysoeriol	0.08	5.18	88.18	37.45	90.87	−4.14	Green	Green	Green	Green	1.46	0.8
L21	Cirsimaritin	0.05	8.36	93.37	7.45	88.05	−3.43	Green	Green	Green	Green	1.11	0.74
L22	Clerodenone A	0.02	12.44	85.91	0.54	38.36	−4.94	Green	Green	Green	Green	1.62	0.86
L23	Clerodermic acid	1.05	20.97	97.93	258.85	96.39	−2.61	Green	Green	Green	Green	−3.42	0.41
L24	Cleroflavone	0.10	39.60	95.99	0.79	89.17	−3.21	Green	Green	Green	Green	−1.69	0.45
L25	Cleroindicin A	0.53	30.26	95.93	7.93	90.43	−3.48	Green	Green	Green	Green	−1.21	0.6
L26	Cleroindicin B	0.27	17.36	81.83	1.00	1.22	−3.74	Green	Green	Green	Green	-4.68	0.49
L27	Cleroindicin C	0.33	11.48	89.78	0.81	14.96	−4.16	Green	Green	Green	Green	−0.31	0.69
L28	Cleroindicin D	0.24	11.99	77.58	0.57	9.07	−5.15	Green	Green	Green	Green	1.42	0.89
L29	Cleroindicin E	0.16	12.17	69.89	0.55	7.32	−5.17	Green	Green	Green	Green	0.64	0.81
L30	Cleroindicin F	0.34	11.48	91.29	0.88	34.92	−4.08	Green	Green	Green	Green	1.62	0.9
L31	Corchorifatty acid E	0.27	12.61	89.70	22.85	100	−1.21	Green	Green	Green	Green	−16.08	0.46
L32	Cynaroside	0.03	4.87	25.16	0.75	73.27	−4.60	Green	Green	Green	Green	−1.79	0.45
L33	Cyrtophyllone B	0.56	20.41	88.37	213.79	97.09	−2.61	Green	Green	Green	Green	−7.59	0.35
L34	Ethyl caffeate	0.19	21.28	89.45	181.26	61.02	−2.14	Green	Green	Green	Green	−6.78	0.48
L35	Formidiol	0.12	21.01	94.56	13.61	90.97	−3.63	Green	Green	Green	Green	−3.45	0.35
L36	Hispidulin	0.10	5.46	88.18	32.22	91.55	−4.12	Green	Green	Green	Green	1.11	0.77
L37	Hispidulin-7-o-glucoronide	0.02	11.19	27.52	0.08	66.72	−4.42	Green	Green	Green	Green	1.18	0.66
L38	Indole-3-carboxylic acid	1.28	20.66	88.51	57.90	30.28	−3.90	Green	Green	Green	Green	1.78	0.88
L39	Isorhamnetin 3-O-glucoside	0.03	9.93	21.60	0.53	47.83	−4.70	Green	Green	Green	Green	−2.37	0.41
L40	Lariciresinol	0.29	22.67	89.81	1.81	84.63	−3.58	Green	Green	Green	Green	0.96	0.74
L41	Leonuriside A	0.07	9.81	32.36	2.46	35.98	−4.72	Green	Green	Green	Green	−3.49	0.48
L42	Luteoline	0.36	4.53	79.42	36.52	99.71	−4.28	Green	Green	Green	Green	1.9	0.84
L43	Methyl caffeate	0.67	21.13	88.69	103.64	50.36	−2.44	Green	Green	Green	Green	−2.77	0.51
L44	Rengyol	0.35	17.42	73.29	1.57	40.00	−3.41	Green	Green	Green	Green	−2.64	0.62
L45	Rosesoide	0.04	10.89	46.82	0.07	41.86	−4.15	Green	Green	Green	Green	−3.82	0.46
L46	Salidroside	0.05	5.38	48.08	0.86	41.75	−4.53	Green	Green	Green	Green	−3.79	0.48
L47	Sammangaoside A	0.04	8.35	44.66	0.04	37.18	−5.02	Green	Green	Green	Green	−2.8	0.46
L48	Sammangaoside B	0.04	8.34	39.80	0.04	40.67	−5.25	Green	Green	Green	Green	−4.26	0.44
L49	Scutellarein 4′-methyl ether	0.16	7.01	88.17	6.37	92.80	−4.17	Green	Green	Green	Green	−1.68	0.51
L50	Scutellarein 7-glucuronide	0.02	10.13	15.78	0.10	74.98	−4.46	Green	Green	Green	Green	1.04	0.67
L51	Scutellarin	0.02	10.13	15.78	0.10	74.98	−4.46	Green	Green	Green	Green	1.04	0.67
L52	Sorbifolin	0.17	7.01	88.18	13.17	91.49	−4.16	Green	Green	Green	Green	1.11	0.77
L53	Spicatolignan B	0.03	20.44	92.81	49.11	83.72	−3.23	Green	Green	Green	Green	2.84	0.8
L54	Teuvincenone A	0.07	21.09	87.42	143.85	81.06	−4.14	Green	Green	Green	Green	−1.68	0.44
L55	Teuvincenone E	0.76	17.37	94.17	206.59	88.61	−3.69	Green	Green	Green	Green	−3.06	0.36
L56	Teuvincenone H	0.22	21.09	89.98	146.03	84.56	−4.08	Green	Green	Green	Green	−4.76	0.34
L57	Trichotomone	0.81	21.50	94.24	0.04	90.15	−2.13	Green	Green	Green	Green	−4.76	0.34
L58	Villosin C	0.09	20.50	80.60	252.46	88.76	−4.39	Green	Green	Green	Green	−6.55	0.39