Acmella oleracea (L) R. K. Jansen Reproductive Toxicity in Zebrafish: An In Vivo and In Silico Assessment

Table 3

Predictions of pharmacokinetic parameters of spilanthol and its metabolites.

Pharmacokinetic
Metabolites					hERG	CaCo2	Acute Toxicity; (LC50 – mg/l)
							Medaka	Minnow
Spilathol	384.737	-0.860	100.00	6.711	m_risk	53.0118	0.0181	0.01775
M1	901.681	-1.163	100.00	2.065	m_risk	25.6981	0.0450	0.04509
M2	631.747	-1.167	93.224	2.491	m_risk	25.698	0.0386	0.0409
M3	310.115	-1.125	100.00	2.662	m_risk	25.6981	0.0353	0.03059
M4	310.115	-1.113	100.00	2.771	m_risk	25.6949	0.0359	0.03348
M5	631.747	-1.150	92.756	2.572	m_risk	41.9066	0.0553	0.03904
M6	310.115	-1.139	100.00	2.669	m_risk	25.6981	0.0359	0.03040
M7	1206.68	-1.728	96.916	1.336	m_risk	47.8535	0.0828	0.0801
M8	845.441	-1.683	83.732	1.576	m_risk	56.2978	0.0958	0.06987
M9	776.796	-0.992	100.00	1.106	m_risk	19.7788	0.0731	0.06476
M10	68578	-3.067	66.967	0.875	l_risk	20.9729	31.35	16.810
M11	3973.59	-1.185	87.469	1.954	m_risk	23.6658	0.0819	0.09516
M12	142.092	-2.934	31.644	0.037	ambiguous	0.611474	0.2308	0.3764
M13	252.203	-2.635	34.217	0.038	ambiguous	14.5677	0.2754	0.3786
M14	48.8697	-2.936	35.301	0.040	ambiguous	0.624655	0.1404	0.2630
M15	48.8697	-2.931	35.216	0.063	ambiguous	0.626143	0.1305	0.2620
M16	728.976	-1.608	83.202	1.444	m_risk	47.7725	0.0902	0.08946
M17	428.204	-1.099	90.967	0.429	m_risk	49.8748	0.0133	0.01459
M18	1366.64	-1.114	93.160	2.245	m_risk	23.6658	0.0643	0.07021
M19	3102.58	-1.190	89.623	1.804	m_risk	25.6981	0.0705	0.09478
M20	48.869	-2.910	28.384	0.043	ambiguous	0.645312	0.2711	0.2598
M21	1007.38	-0.996	100.00	2.958	l_risk	37.5329	0.0275	0.02863
M22	863.164	-0.994	88.489	1.786	m_risk	25.8079	0.0923	0.1140
M23	99.5542	-2.918	32.768	0.034	ambiguous	1.14185	0.2015	0.3296
M24	99.5542	-2.914	31.183	0.030	ambiguous	0.686328	0.291	0.3299
M25	3102.58	-1.195	61.667	1.811	m_risk	25.6981	0.1203	0.09362
M26	5553.90	-1.294	68.862	0.402	m_risk	26.3048	0.1695	0.1878
M27	86.740	-2.565	36.681	0.036	ambiguous	14.7041	0.2742	0.2633
M28	2344.76	-1.252	90.150	0.726	m_risk	34.1402	0.0555	0.08731
M29	118.492	-2.979	31.622	0.033	ambiguous	0.782091	0.5623	0.4349
M30	6320.38	-1.230	76.605	1.610	m_risk	18.0322	0.1370	0.1216
M31	2344.76	-1.258	62.141	0.727	m_risk	34.1402	0.135	0.08580
M32	699.357	-1.051	95.684	1.263	m_risk	27.5265	0.0472	0.0458
M33	2358.30	-1.161	90.422	1.133	m_risk	27.5255	0.0546	0.04960
M34	1569.72	-3.016	77.128	0.052	ambiguous	10.5575	0.1132	0.1838
M35	257.656	-2.846	33.003	0.033	ambiguous	0.625941	0.2805	0.3762
M36	257.656	-2.845	29.616	0.030	ambiguous	0.654714	0.1285	0.3777
M37	524.879	-2.830	31.206	0.038	ambiguous	0.561316	0.1639	0.4769