Table Info

Table 4.

ADMET properties of novel designed compounds

ID	Absorption	Distribution	Metabolism CYP (substrate)		Metabolism CYP (inhibitor)					Excretion	Toxicology
ID	Intestinal absorption (human; % absorbed)	VDss (human; log L/kg)	2D6	3A4	1A2	2C19	2C9	2D6	3A4	Total clearance (log mL/min per kg)	AMES	Hepatotoxicity	Skin sensitization
C20	93.041	–0.45	No	Yes	No	Yes	Yes	No	Yes	1.354	No	Yes	No
D1	92.849	–0.426	No	Yes	No	Yes	Yes	No	Yes	1.227	No	Yes	No
D2	75.759	–0.506	No	Yes	No	No	No	No	Yes	1.421	No	Yes	No
D3	53.994	–1.385	No	No	No	No	No	No	No	1.222	No	Yes	No
D4	68.354	0.248	No	No	No	No	No	No	No	0.998	No	Yes	No
D5	92.105	–0.551	No	Yes	No	Yes	Yes	No	Yes	1.206	No	Yes	No
D6	70.044	–0.534	No	Yes	No	Yes	Yes	No	Yes	1.351	No	Yes	No
D7	45.352	–1.07	No	No	No	No	No	No	No	1.109	No	Yes	No
D8	50.399	–1.261	No	No	No	No	No	No	No	1.313	No	Yes	No
D9	50.399	–1.261	No	No	No	No	No	No	No	1.313	No	Yes	No
D10	70.203	–0.518	No	Yes	No	Yes	Yes	No	Yes	1.223	No	Yes	No
D11	45.51	–1.066	No	No	No	No	No	No	No	0.981	No	Yes	No
D12	50.741	–1.417	No	No	No	No	No	No	No	1.074	No	Yes	No
D13	45.056	–1.442	No	No	No	No	No	No	No	1.218	No	Yes	No
D14	20.297	–1.516	No	No	No	No	No	No	No	0.976	No	Yes	No
D15	65.101	0.133	No	No	No	No	No	No	No	0.864	No	Yes	No
D16	59.416	0.088	No	No	No	No	No	No	No	0.977	No	Yes	No
D17	34.657	–0.65	No	No	No	No	No	No	No	0.811	No	Yes	No
D18	42.22	–1.202	No	No	No	No	No	No	No	1.048	No	Yes	No
D19	50.9	–1.39	No	No	No	No	No	No	No	0.946	No	Yes	No
D20	45.215	–1.41	No	No	No	No	No	No	No	1.09	No	Yes	No
D21	20.455	–1.477	No	No	No	No	No	No	No	0.848	No	Yes	No
D22	65.26	0.138	No	No	No	No	No	No	No	0.723	No	Yes	No
D23	59.575	0.098	No	No	No	No	No	No	No	0.837	No	Yes	No
D24	34.815	–0.648	No	No	No	No	No	No	No	0.671	No	Yes	No

CYP: cytochrome P450; VDss: volume of distribution steady-state

Supplementary materials

The supplementary material for this article is available at: https://www.explorationpub.com/uploads/Article/file/100829_sup_1.pdf.

Declarations

Author contributions

MY: Conceptualization, Investigation, Validation, Writing—original draft, Writing—review & editing. HJ: Conceptualization, Data curation, Validation. FS: Conceptualization, Investigation. QC: Conceptualization, Investigation, Formal analysis. PC: Conceptualization, Project administration, Writing—review & editing, Supervision. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

All relevant data is contained within the manuscript.

Funding

Not applicable.

Copyright

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