Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study

Table 2

Prediction of ADMET.

Mode	Compound A		Compound B		Compound C		Compound D		Compound E		5FU
	Result	Probability	Result	Probability	Result	Probability	Result	Probability	Result	Probability	Result	Probability
Blood-brain barrier	BBB+	0.7186	BBB+	0.7186	BBB+	0.6825	BBB+	0.7186	BBB+	0.9398	BBB+	0.9791
Human intestinal absorption	HIA+	0.9637	HIA+	0.9637	HIA+	0.9408	HIA+	0.9637	HIA+	0.9921	HIA+	0.9605
Caco-2 permeability	Caco-2−	0.5236	Caco-2−	0.5236	Caco-2^−	0.5635	Caco-2−	0.5236	Caco-2^−	0.6145	Caco-2−	0.7583
P−Glycoprotein substrate	Substrate	0.6777	Substrate	0.6777	Substrate	0.6876	Substrate	0.6777	Substrate	0.5000	Nonsubstrate	0.7752
P−Glycoprotein inhibitor	Noninhibitor	0.8357	Noninhibitor	0.8357	Noninhibitor	0.7735	Noninhibitor	0.8357	Noninhibitor	0.8489	Noninhibitor	0.8991
	Noninhibitor	0.8228	Noninhibitor	0.8228	Noninhibitor	0.8460	Noninhibitor	0.8228	Noninhibitor	0.7578	Noninhibitor	1.0000
Renal organic cation transporter	Noninhibitor	0.8945	Noninhibitor	0.8945	Noninhibitor	0.8667	Noninhibitor	0.8945	Noninhibitor	0.8726	Noninhibitor	0.9053
Subcellular localization	Mitochondria	0.7433	Mitochondria	0.7433	Mitochondria	0.8200	Mitochondria	0.7433	Mitochondria	0.6912	Mitochondria	0.6099
CYP450 2C9 substrate	Nonsubstrate	0.8690	Nonsubstrate	0.8690	Nonsubstrate	0.8836	Nonsubstrate	0.8690	Nonsubstrate	0.7757	Nonsubstrate	0.7898
CYP450 2D6 substrate	Nonsubstrate	0.8739	Nonsubstrate	0.8739	Nonsubstrate	0.8807	Nonsubstrate	0.8739	Nonsubstrate	0.8521	Nonsubstrate	0.9116
CYP450 3α4 substrate	Substrate	0.5768	Substrate	0.5768	Substrate	0.5873	Substrate	0.5768	Nonsubstrate	0.5851	Nonsubstrate	0.7558
CYP450 1A2 inhibitor	Noninhibitor	0.7870	Noninhibitor	0.7870	Noninhibitor	0.8304	Noninhibitor	0.7870	Noninhibitor	0.7422	Noninhibitor	0.9045
CYP450 2C9 inhibitor	Noninhibitor	0.8834	Noninhibitor	0.8834	Noninhibitor	0.8791	Noninhibitor	0.8834	Noninhibitor	0.8551	Noninhibitor	0.9658
CYP450 2D6 inhibitor	Noninhibitor	0.8954	Noninhibitor	0.8954	Noninhibitor	0.8902	Noninhibitor	0.8954	Noninhibitor	0.9517	Noninhibitor	0.9361
CYP450 2C19 inhibitor	Noninhibitor	0.6454	Noninhibitor	0.6454	Noninhibitor	0.8277	Noninhibitor	0.6454	Noninhibitor	0.7020	Noninhibitor	0.9688
CYP450 3α4 inhibitor	Noninhibitor	0.6168	Noninhibitor	0.6168	Inhibitor	0.5244	Noninhibitor	0.6168	Noninhibitor	0.8858	Noninhibitor	0.9661
CYP inhibitory promiscuity	Low CYP inhibitory promiscuity	0.8548	Low CYP inhibitory promiscuity	0.8548	Low CYP inhibitory promiscuity	0.9361	Low CYP inhibitory promiscuity	0.8548	Low CYP inhibitory promiscuity	0.9447	Low CYP inhibitory promiscuity	0.9839
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9404	Weak inhibitor	0.9404	Weak inhibitor	0.9435	Weak inhibitor	0.9404	Weak inhibitor	0.9575	Weak inhibitor	0.9685
	Noninhibitor	0.8093	Noninhibitor	0.8093	Noninhibitor	0.7379	Noninhibitor	0.8093	Noninhibitor	0.8589	Noninhibitor	0.9325
AMES toxicity	Non-AMES toxic	0.8637	Non-AMES toxic	0.8637	Non-AMES toxic	0.8877	Non-AMES toxic	0.8637	Non-AMES toxic	0.9507	Non-AMES toxic	0.8941
Carcinogens	Noncarcinogens	0.9532	Noncarcinogens	0.9532	Noncarcinogens	0.9554	Noncarcinogens	0.9532	Noncarcinogens	0.9268	Noncarcinogens	0.9288
Fish toxicity	High FHMT	0.9146	High FHMT	0.9146	High FHMT	0.8980	High FHMT	0.9146	High FHMT	0.7714	Low FHMT	0.6050
Tetrahymena pyriformis toxicity	High TPT	0.9968	High TPT	0.9968	High TPT	0.9960	High TPT	0.9968	High TPT	0.9952	High TPT	0.9526
Honey bee toxicity	High HBT	0.7560	High HBT	0.7560	High HBT	0.7209	High HBT	0.7560	High HBT	0.6880	Low HBT	0.8479
Biodegradation	Readily biodegradable	0.6696	Readily biodegradable	0.6696	Readily biodegradable	0.8621	Readily biodegradable	0.6696	Readily biodegradable	0.7498	Not readily biodegradable	0.9220