Table 2.

Molecular properties prediction—Lipinski’s Rule of Five.

Compounds	Milog P a	TPSA b	No Atoms	NoO,N c	No OH, NH d	No Violations	No Rotational Bonds e	Volume f	MW g	logBB h
1k	6.42	17.07	28	1	0	1	2	340.01	360.46	0.660
1l	3.91	26.30	21	2	0	0	2	261.02	276.33	0.179
1m	5.87	26.30	29	2	0	1	2	349.00	376.45	0.483
1n	6.41	17.07	29	1	0	1	2	358.14	392.52	0.659
1o	4.62	12.03	21	1	1	0	2	273.31	291.42	0.760
1p	6.58	12.03	29	1	1	1	2	361.30	391.54	1.064
1q	5.39	38.31	27	3	1	1	2	324.43	371.46	0.616
2a	1.91	37.30	11	2	1	0	2	138.46	148.16	0.087
2b	2.89	37.30	15	2	1	0	2	182.45	198.22	0.239
2c	0.94	77.75	13	4	3	0	2	154.50	180.16	−0,468
3a	5.88	37.38	33	3	0	1	3	399.51	429.52	0.702
3b	7.58	37.38	39	3	0	2	4	470.61	505.62	0.637
3c	6.60	37.38	35	3	0	1	4	426.62	455.56	0.485
3d	8.45	37.38	43	3	0	2	4	514.60	555.68	0.772
3e	5.95	37.38	33	3	0	1	4	392.49	441.48	0.384
3f	6.04	37.38	33	3	0	1	4	408.04	467.62	0.398
3g	6.93	37.38	37	3	0	1	4	436.48	491.54	0.536
3h	5.62	37.38	31	3	0	1	4	382.62	405.50	0.384
Curcumin	2.30	93.07	27	6	2	0	8	332.18	368.38	−0.410

^a Logarithm of partition coefficient between n-octanol and water (milog P); ^b topological polar surface area (TPSA); ^c number of hydrogen bond acceptors (n-ON); ^d number of hydrogen bond donors (n-OHNH); ^e number of rotatable bonds (n-rotb); ^f molecular volume; ^g molecular weight; and ^h blood–brain barrier.