Journal of Chemistry

Research Article

Copper- and Ligand-Free Sonogashira Cross-Coupling: Access to Novel 3-Aminoindole Derivatives and Their Biological Evaluations

Table 4

ADMET predictions of 3-aminoindole derivatives 10a–t.


Structure	MW (g/mol)	Predicted ADMET properties								Rules satisfied
Structure	MW (g/mol)	LogS	LogP	Plasma protein binding (PPB) (%)	nHA	nHD	H-HT	hERG blocker	TPSA	Lipinski	Pfizer	GSK

10a	443.98	−7.79	7.08	101.7	2	2	0.19	0.18	27.82	Yes	No	No
10b	390.07	−6.72	5.86	99.83	2	2	0.25	0.25	27.82	Yes	No	No
10c	370.07	−6.39	4.98	97.63	3	1	0.28	0.069	28.26	Yes	No	No
10d	352.05	−7.20	6.43	100.6	2	2	0.21	0.56	27.82	Yes	No	No
10e	382.13	−6.30	5.88	100.7	3	2	0.97	0.89	37.05	Yes	No	No
10f	298.15	−5.53	4.88	99.57	2	2	0.38	0.43	27.82	Yes	No	No
10g	314.14	−6.61	5.34	99.38	3	2	0.41	0.53	37.05	Yes	No	No
10h	262.15	−5.85	4.93	97.36	2	1	0.24	0.43	19.03	Yes	No	No
10i	316.14	−5.66	4.98	100.1	2	2	0.58	0.70	27.82	Yes	No	No
10j	332.13	−6.72	5.45	99.73	3	2	0.59	0.74	37.05	Yes	No	No
10k	402.07	−7.38	6.76	101.3	3	2	0.97	0.86	37.05	Yes	No	No
10l	386.01	−7.52	6.86	101.6	2	2	0.16	0.70	27.82	Yes	No	No
10m	416.09	−6.71	6.40	101.5	3	2	0.96	0.91	37.05	Yes	No	No
10n	332.11	−6.16	5.54	100.1	2	2	0.22	0.70	27.82	Yes	No	No
10o	348.10	−7.10	5.95	99.97	3	2	0.30	0.76	37.05	Yes	No	No
10p	393.11	−7.19	6.08	100.8	4	2	0.99	0.92	60.84	Yes	No	No
10q	407.12	−6.50	5.66	101.1	4	2	0.99	0.94	60.84	Yes	No	No
10r	323.14	−5.83	4.52	100.2	3	2	0.88	0.82	51.61	Yes	No	No
10s	339.14	−6.89	5.05	99.86	4	2	0.88	0.87	60.84	Yes	No	No
10t	287.14	−6.38	4.61	97.75	1	2	0.86	0.87	42.82	Yes	No	No

MW-molecular weight: 100–600 g/mol, LogS (predicted aqueous solubility): −4–0.5 log mol/L, LogP (predicted octanol/water partition coefficient): 0–3, human hepatotoxicity (H H-T): 0 (nontoxic)–+1 (toxic), hERG blockers: 0 (inactive)–+1 (active), protein plasma binding (PPB): <90%, number of hydrogen acceptors (nHA): 0–12, number of hydrogen donors (nHD): 0–7, GSK’s rule: MW ≤ 400, LogP ≤4, Pfizer’s rule: LogP ≤3, topological polar surface area (TPSA) >75, Lipinski’s rule: MW ≤500, LogP ≤5, number of hydrogen acceptors (nHA) ≤10, number of hydrogen donors (nHD) ≤5.