Table 5.

Prediction of pharmacokinetics and physicochemical properties of compounds.

Id	ID	7a	7c	11b	11c	Id	ID	7a	7c	11b	11c
Physicochemical Properties	MW	724.22	792.14	660.18	516.14	Metabolism	CYP1A2-inh	0.612	0.703	0.822	0.969
	Vol	715.109	745.531	635.439	501.775		CYP1A2-sub	0.994	0.991	0.995	0.995
	Dense	1.013	1.063	1.039	1.029		CYP2C19-inh	0.905	0.815	0.935	0.983
	nHA	12	12	12	8		CYP2C19-sub	0.102	0.072	0.068	0.123
	nHD	2	2	2	2		CYP2C9-inh	0.944	0.846	0.981	0.955
	TPSA	148.92	148.92	152.08	99.48		CYP2C9-sub	0.139	0.148	0.072	0.244
	nRot	9	9	11	5		CYP2D6-inh	0	0	0.007	0.017
	nRing	7	7	5	5		CYP2D6-sub	0.008	0.008	0.011	0.028
	MaxRing	9	9	9	9		CYP3A4-inh	0.781	0.435	0.975	0.906
	nHet	14	16	14	10		CYP3A4-sub	0.968	0.973	0.942	0.952
	fChar	0	0	0	0	Excretion	CL (Clearance)	2.104	1.822	3.412	3.153
	nRig	45	45	33	31		T12	0.01	0.004	0.012	0.067
	Flex	0.2	0.2	0.333	0.161	Toxicity	hERG Blockers	0.001	0.002	0.002	0.003
	nStereo	0	0	0	0		H-HT	0.999	0.999	0.995	0.998
Solubility	LogS	−9.182	−9.894	−6.352	−6.552		DILI	0.995	0.994	0.993	0.985
	LogD	5.362	5.47	4.308	4.492		AMES Toxicity	0.915	0.768	0.981	0.952
	LogP	8.296	9.232	5.518	5.043		Rat Oral Acute Toxicity	0.737	0.702	0.118	0.874
	ESOL Log S	−11.34	−12.54	−8.72	−7.62		FDAMDD	0.999	0.998	0.997	0.996
	Ali Log S	−15.66	−16.97	−12.50	−10.25		Skin Sensitization	0.024	0.016	0.025	0.068
	Silicon-IT class	Insoluble	Insoluble	Poorly	Poorly		Carcinogenicity	0.962	0.943	0.949	0.861
drug-likeness	Lipinski Rule	Rejected	Accepted	Accepted	Accepted		Eye Corrosion	0.003	0.003	0.003	0.003
	Pfizer Rule	Accepted	Accepted	Accepted	Accepted		Eye Irritation	0.022	0.019	0.021	0.017
	Golden Triangle	Rejected	Rejected	Rejected	Rejected		Respiratory Toxicity	0.086	0.073	0.482	0.052
Absorption	Pgp-inh	0.981	0.993	0.997	0.997	Toxicophore Rules	Non-Genotoxic Carcinogenicity	1	2	0	0
	Pgp-sub	0.006	0.006	0.003	0.006		LD50_oral	0	1	0	0
	HIA	0.013	0.007	0.013	0.008		Genotoxic Carcinogenicity	0	0	0	0
	F (20%)	0.003	0.003	0.782	0.002		SureChEMBL	0	0	0	0
	F (30%)	0.01	0.004	0.023	0.001		NonBiodegradable	1	1	1	1
	Caco-2	−6.064	−6.008	−6.59	−6.417		Skin_Sensitization	1	2	0	0
	MDCK	1.11E-05	8.64E-06	2.33E-05	2.12E-05		_Aquatic Toxicity Rule	4	4	2	2
Distribution	BBB	0.002	0	0.034	0.571	Medicinal Chemistry	Toxicophores	5	5	0	0
	PPB	110.82%	114.38%	101.38%	99.04%		QED	0.113	0.111	0.187	0.372
	VDss	3.2	4.078	0.037	0.335		Synth	4.009	4.08	3.736	3.791
	Fu	1.31%	0.88%	0.89%	0.87%		Fsp3	0.105	0.105	0.25	0.154