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. 2020 Sep 21;13(11):1671–1677. doi: 10.1016/j.jiph.2020.09.002

Table 2.

The compounds (1a-1 m) and co-crystallized ligand α-ketoamide prediction of the potent of ADME value.

Compounds No. tPSA %Abs MW RoB HBD HBA MR IlogP
(MlogP)
LogS CYP2D6
Inhibitor
Rule ≤140 ´Å2 >50 ≤500 ≤10 ≤5 ≤10 40–130 <5 >−4
Psoralen (1a) 43.35 94.04 186.16 0 0 3 52.26 2.01
(1.48)
−2.73 No
Bergapten (1b) 52.58 90.85 216.19 1 0 4 58.75 2.29
(1.18)
−2.93 No
Imperatorin (1c) 52.58 90.85 270.28 3 0 4 77.50 3.05
(2.14)
−4.00 No
Heraclenin (1d) 65.11 86.53 286.28 3 0 5 76.98 3.00
(1.39)
−3.33 Yes
Heraclenol (1e) 93.04 76.90 304.29 4 2 6 80.34 2.57
(0.57)
−2.73 No
Saxalin (1f) 72.81 83.88 322.74 4 1 5 83.97 2.95
(1.63)
−3.65 Yes
Oxepeucedanin (1 g) 65.11 86.53 286.28 3 0 5 76.98 3.00
(1.39)
−3.29 Yes
Angelicin (1 h) 43.35 94.04 186.16 0 0 3 52.26 2.03 (1.48) −2.99 No
Toddacoumaquinone (1i) 92.04 77.24 406.38 4 0 7 109.56 3.17
(1.08)
−4.73 No
Aesculetin (1 j) 70.67 84.61 178.14 0 2 4 46.53 1.25 (0.45) −2.28 No
α-Ketoamide (1k) 136.63 61.86 534.65 17 5 5 150.47 3.58
(1.11)
−3.72 No
Hydroxychloroquine (1 l) 48.39 92.30 335.87 9 2 3 98.57 3.58
(2.35)
−3.91 Yes
Synthetic compound (1 m) 53.85 90.42 324.42 4 2 3 106.48 3.42
(3.82)
−4.92 No