Table 6. ADMET Analysis Based on QikProp and AdmetSAR^a.

molecule	CNS PERM	QPlog P o/w	QPlog HERG	QPlog Khsa	QPlog Kp	QPP Caco	QPP MDCK	QPlog S	QPlog BB	% human oral absorption	rule of five	HIA	AMES mutagenesis	acute oral toxicity rat LD50 log (1/(mol/kg))	SS
umbelliferone	−1	0.709	−3.749	−0.512	−2.991	623.262	296.765	−1.42	−0.479	81.115	0	+	-	1.52	-
2-coumaric acid	−1	1.474	−2.241	−0.674	−3.406	75.593	38.597	−1.629	−0.992	69.196	0	+	-	1.333	+
daphnetin	−1	0.139	−3.685	−0.589	−3.85	230.462	101.25	−1.347	−0.909	70.043	0	+	-	1.53	-
scopoletin	0	0.854	−3.781	−0.481	−3.065	632.798	301.676	−1.742	−0.571	82.085	0	+	-	1.036	-
sinapic acid	−2	1.534	−2.239	−0.565	−3.754	64.024	32.254	−2.215	−1.283	68.255	0	+	-	1.505	-
koumidine	1	2.844	−5.286	0.408	−4.071	511.682	265.273	−3.254	0.202	92.081	0	+	+	1.847	-
3,7-dihydroxy-3′,4′-dimethoxyflavone	−2	2.131	−5.275	−0.009	−3.056	392.776	180.164	−3.927	−1.088	85.856	0	+	-	1.611	-
bergenin	−2	−1.567	−3.698	−0.924	−5.392	36.307	13.736	−1.723	−2.06	45.691	0	-	+	1.911	-
(methylsulfanyl) butyl glucosinolate	−2	−0.614	−2.55	−1.483	−5.044	6.249	5.817	−1.56	−2.931	37.593	0	-	-	1.662	-
isomajdine	1	2.201	−5.721	0.066	−4.849	260.011	127.616	−3.763	−0.254	83.059	0	+	-	2.947	-
p-coumaraldehyde	−1	1.676	−3.995	−0.493	−3.053	473.789	220.646	−1.636	−0.818	84.644	0	+	-	2.262	+
eugenol	0	2.662	−3.958	−0.107	−1.616	3043.597	1647.534	−2.389	−0.129	100	0	+	-	2.02	+
dehydrosalsolidine	1	2.752	−3.688	0.001	−1.288	6380.057	3666.655	−2.901	0.214	100	0	+	-	1.949	-
scoparone	0	1.395	−3.786	−0.592	−2.125	2055.611	1077.959	−1.549	−0.143	94.409	0	+	-	1.464	-
hydrocotarnine	2	1.363	−3.738	−0.498	−3.389	2126.531	1237.098	−0.481	0.848	94.485	0	+	+	2.082	-
ellipticine	1	3.79	−4.813	0.544	−1.273	3817.719	2104.802	−4.402	0.192	100	0	+	+	1.751	-
hulupinic acid	−2	0.943	−3.759	−0.502	−3.782	357.816	162.896	−2.504	−1.085	78.17	0	+	-	2.104	+
2′,5-dimethoxyflavone	1	3.227	−4.906	0.231	−0.994	3557.947	1950.435	−3.288	0.117	100	0	+	+	2.091	+
koumine	2	3.46	−4.49	0.58	−3.275	1459.776	823.766	−3.034	0.711	100	0	+	+	1.576	-
vincanidine	1	1.874	−3.659	0.342	−5.307	170.798	81.028	−2.263	−0.078	77.877	0	+	-	3.348	-
myricetin	−2	−0.299	−5.008	−0.489	−6.439	6.527	2.149	−2.672	−2.948	26.816	1	+	+	1.98	-
gardnutine	2	3.145	−5.282	0.493	−3.818	952.247	519.112	−3.758	0.501	100	0	+	+	2.228	-
tabersonine	1	4.182	−5.604	0.866	−3.764	674.31	357.476	−4.404	0.297	100	0	+	-	3.452	-
isocorydine	1	3.298	−5.13	0.417	−3.518	1103.801	608.961	−3.46	0.383	100	0	+	+	2.537	-
oxoglaucine	0	2.931	−4.627	−0.122	−1.763	2282.141	1206.912	−3.402	−0.284	100	0	+	+	2.208	-
protopine	2	1.708	−4.379	−0.423	−3.551	1241.791	691.648	−1.129	0.714	92.322	0	+	-	1.634	-
chlorogenic acid	−2	−0.228	−3.277	−0.913	−6.184	1.725	0.649	−2.526	−3.313	16.89	1	+	-	1.835	-
cryptopine	2	2.45	−4.954	−0.158	−3.495	1241.119	691.243	−2.164	0.566	96.662	0	+	-	1.808	-
ethylrhoeagenine	2	2.05	−4.962	−0.508	−2.882	2407.669	1414.786	−1.436	0.831	100	0	+	+	2.37	-
S,R-noscapine	1	1.909	−4.853	−0.431	−4.013	736.111	393.017	−1.744	0.287	89.434	0	+	+	1.797	-
epsilon-viniferin	−2	3.639	−6.72	0.639	−4.08	30.819	11.507	−5.706	−2.615	74.901	0	+	-	1.824	-

^aCNS PERM: above −2 capable of penetration; QPlogP o/w: coefficient of octanol/water partition lipophilicity (forecast between −2 and 6.5); QPlogHERG: blockage of HERG K⁺ channels (projected IC₅₀ value greater than −5); QPlogKhsa: albumin binding to human serum (anticipated to range from −1.5 to 1.5); QPlogKp: predicted skin permeability (between −8 and −1 cm/s); QPPCaco: Caco-2 cells function as a model for the gut-blood barrier, as expected (permeability is low if it is less than 25 nm/s and high if it is greater than 500 nm/s); QPPMDCK: appearance of MDCK cell permeability in anticipation of passive transport across the blood-brain barrier (permeability is low if it is less than 25 nm/s and high if it is greater than 500 nm/s); QPlogS: predicted aqueous solubility (range from −6.5 to 0.5); QPlogBB: ratio of brain to blood partition coefficient (range expected between −3 and 1.2); HIA: human intestinal absorption; SS: skin sensitization.