Table 6. Swiss ADME studies of hit compounds.

Properties	Parameter	W6	W23	W24	W19	W14	W27	W18	W1	W3
Drug-likeness	Lipinski rule	0	0	1	1	0	1	1	1	1
	Ghose rule	No	No	No	No	Yes	No	No	No	No
	Veber rule	Yes	Yes	No	Yes	Yes	No	No	Yes	Yes
	Egan rule	Yes	Yes	No	No	No	No	No	Yes	Yes
	Mugge rule	Yes	Yes	Yes	Yes	Yes	No	Yes	Yes	Yes
Physico-chemical properties	Molecular weight	470.51 g mol−1	496.51 g mol−1	536.53 g mol−1	506.50 g mol−1	470.47 g mol−1	606.6 g mol−1	536.53 g mol−1	500.52 g mol−1	536.55 g mol−1
	No of H-bond donors	3	1	1	1	2	1	1	2	3
	No of H-bond acceptors	6	7	8	7	7	9	8	8	8
	TPSA	123.35	130.17	143.31	134.08	137.26	160.38	143	88.10	106.56
Lipophilicity of the compound	Consensus log Po/w	3.24	3.53	3.82	3.63	2.73	4.40	3.86	4.06	3.80
	log Po/w (XLOGP3)	3.22	3.87	4.27	4.30	3.17	5.07	4.27	4.24	3.95
	log Po/w (WLOGP)	3.08	3.18	3.93	3.92	2.10	4.53	3.93	4.23	3.79
Solubility	log S (ESOL)	Moderate soluble	Moderate soluble	Moderate soluble	Moderate soluble	Moderate soluble	Poorly soluble	Moderate soluble	Moderate soluble	Moderate soluble
	log S (Ali)	−5.79	−6.30	−6.99	−6.83	−5.72	−8.18	−6.99	−5.80	−5.89
Pharmacokinetics	GI absorption	High	High	Low	Low	High	Low	Low	High	High
	BBB permeant	No	No	No	No	No	No	No	No	No
	CYP1A2 inhibitor	No	Yes	Yes	Yes	No	Yes	Yes	No	No
Medicinal properties	Synthetic score	4.56	4.76	4.76	4.62	4.57	5.25	4.80	5.29	5.55
	Lead likeness	No	No	No	No	No	No	No	No	No
Toxicity	Immunotoxicity	Inactive	Active			Inactive
	Cytotoxicity	Inactive	Inactive			Inactive
	Mutagenicity	Inactive	Inactive			Inactive
	Carcinogenicity	Inactive	Inactive			Inactive
	LD50 mg kg−1	1000 mg kg−1	1190 mg kg−1			785 mg kg−1