Table 4. In silico Predicted Physicochemical Parameters of the Titled Compounds.

code	MWa	SASAb	donorHBc	accptHBd	log P o/we	PCacof	log Sg	#rotorh	% human oral absorptioni
5a	356.829	649.025	1	5.5	3.973	1059.54	–5.876	4	100
5b	382.436	705.878	1	7	3.667	839.026	–5.698	6	100
5c	367.381	671.77	1	6.5	2.701	91.567	–5.446	5	77.874
5d	336.411	663.689	1	5.5	3.875	951.014	–5.852	4	100
5e	312.345	571.87	1	6	2.687	976.977	–4.332	4	96.192
5f	350.437	689	1	5.5	4.093	982.991	–7.296	4	100
5g	428.508	788.776	1	6.25	5.283	1154.27	–4.073	7	100
5h	365.452	700.173	1	6.5	3.836	958.45	–6.293	5	100
5i	338.383	600.548	2	6.25	2.442	247.973	–5.946	5	84.098
5j	417.279	619.16	2	6.25	3.392	927.915	–6.187	5	100
5k	361.42	686.978	2	5.5	3.752	529.314	–5.307	4	100
5l	368.409	682.421	2	7	2.926	313.646	–4.982	6	88.762

^aMolecular weight, in Da (range for 95% of drugs: 130–725 Da).

^bTotal solvent-accessible volume in cubic angstroms using a probe with a 1.4 Å radius. (500–2000).

^cNo. of hydrogen bonds donated by the molecule (range for 95% of drugs: 0–6).

^dNo. of hydrogen bonds accepted by the molecule (range for 95% of drugs: 2–20).

^ePredicted octanol/water partition coefficient log P (acceptable range: −2.0 to 6.5).

^fPredicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5).

^gApparent Caco-2 permeability (nm/s) (<25 poor, >500 great).

^hNumber of nontrivial (not CX3) and nonhindered (not alkene, amide, small ring) rotatable bonds. (0–15).

ⁱ% human oral absorption (>80 high and <25 poor).