Page 106 - GPD-3-2

Gene & Protein in Disease Inhibition of SOD1 in diseases

Table 1. Predicted pharmacokinetics of 38 compounds with high low gastrointestinal absorption GIA
S. No. Ligands code Predicted ADME parameter from SWISSADME
MW MR TPSA (Å ) Log P ESOL ESOL class GIA BBB P‑gp CYPs Lip BS SA
2
Log S
1 ZINC29589888 433.43 126.74 102.09 4.02 −5.58 Moderately soluble High No No 2C9, 2C19 0 0.56 2.76
2 ZINC00388269 123.15 37.84 46.25 1.18 −1.83 Very soluble High Yes No 3A4 0 0.55 1
3 CHEMBL1231959 152.15 28.92 129.55 −2.9 1.73 Highly soluble High No No - 0 0.55 2.28
4 KNB 167.18 34.79 105.84 −1.94 1.84 Highly soluble High No No - 0 0.55 2.61
5 4MQ 242.32 80.61 32.26 1.89 −3.1 Soluble High Yes Yes 1A2, 2D6 0 0.55 2.24
6 ZO0 310.32 85.61 32.26 2.99 −3.92 Soluble High Yes Yes 1A2, 2C19, 2D6 0 0.55 2.5
7 12I 228.29 75.8 32.26 1.64 −2.82 Soluble High Yes Yes 1A2 0 0.55 2.03
8 ZINC00056653 212.27 59.9 77.3 −0.89 1.01 Highly soluble High No No - 0 0.55 2.08
9 MET 149.21 38.22 88.62 −0.59 0.68 Highly soluble High No No - 0 0.55 2.43
10 ESC 163.24 43.03 88.62 −0.23 0.42 Highly soluble High No No - 0 0.55 2.66
11 ZINC00039090 184.21 50.29 77.3 −0.81 −0.26 Very soluble High No No - 0 0.55 1.82
12 ALE 183.2 49.03 72.72 0.1 −0.26 Very soluble High No No - 0 0.55 1.79
13 PS5 160.32 37.5 75.9 0.1 −0.26 Very soluble High No No - 0 0.55 1.79
14 S5S 163.35 42.14 167 0.1 −0.26 Very soluble High No No - 0 0.55 1.79
15 PS9 256.52 60.73 202.4 0.1 −0.26 Very soluble High No No - 0 0.55 1.79
16 CSO 137.16 30.18 108.85 −1.82 1.78 Highly soluble High No No - 0 0.55 2.45
17 CSD 153.16 30.86 119.83 −2.2 2.05 Highly soluble High No No - 0 0.56 3.05
18 PIV 102.13 27.66 37.3 0.99 −1.33 Very soluble High Yes No - 0 0.85 1
19 CHEMBL1517129 328.34 86.45 107.7 3.09 −4.3 Moderately soluble High No No - 0 0.56 3.01
20 ZINC04284453 327.33 84.6 110.53 3.02 −4.29 Moderately soluble High No No 2C19 0 0.56 2.98
21 16P 294.38 75.92 55.38 1.62 −0.51 Very soluble High Yes No - 0 0.55 3.15
22 SER 105.09 22.18 83.55 −1.97 1.57 Highly soluble High No No - 0 0.55 1.51
23 OCS 169.16 31.55 126.07 −2.43 2.13 Highly soluble High No No - 0 0.56 2.82
24 CSW 153.16 30.86 119.83 −2.24 2.05 Highly soluble High No No - 0 0.56 3.05
25 ZINC19880378 354.37 96.7 52.49 2.83 −3.81 Soluble High Yes Yes 1A2, 2D6 0 0.55 2.66
26 CHEMBL59 153.18 42.97 66.48 0.46 −0.44 Very soluble High No No - 0 0.55 1.01
27 ZINC00033882 154.19 44.23 68.1 −0.42 −0.45 Very soluble High No No - 0 0.55 1.04
28 MLA 104.06 20.08 74.6 −0.65 0.16 Highly soluble High No No - 0 0.85 1
29 DXX 118.09 24.89 74.6 −0.23 −0.48 Very soluble High No No - 0 0.85 1.08
30 CME 197.28 46.97 134.15 −0.99 0.7 Highly soluble High No No - 0 0.55 3.09
31 SCS 181.28 45.81 113.92 −0.27 0.07 Highly soluble High No No - 0 0.55 2.97
32 FCY 121.16 28.94 102.12 −1.31 1.11 Highly soluble High No No - 0 0.55 1.75
33 03Y 135.18 33.79 102.12 −1.12 1.27 Highly soluble High No No - 0 0.55 1.84
34 6SE 238.9 19.49 0 −1.12 1.27 Highly soluble High No No - 0 0.55 1.84
35 ZINC00118541 217.29 67.42 42.25 0.81 −2.93 Soluble High No No - 0 0.55 2.01
36 ZINC00122268 322.22 89.27 33.46 1.55 −3.9 Soluble High No Yes 1A2 0 0.55 2.31
37 A8E 194.03 38.02 63.32 −0.34 0.28 Highly soluble High No No - 0 0.55 2.64
38 DYL 115.13 30.15 63.32 −0.83 1.07 Highly soluble High No No - 0 0.55 1.87
Notes: Physicochemical properties: Molecular weight (MW), molar refractivity (MR), total polar surface area (TPSA). Lipophilicity: Consensus
Log P. Water Solubility: ESOL Log S, ESOL Class. Pharmacokinetics: gastrointestinal absorption (GIA), blood-brain barrier (BBB), P-glycoprotein
(P-gp) substrate, inhibition of cytochrome P450 (CYPs) type CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4. Druglikeness: Lipinski (Lip),
bioavailability score (BS). Medicinal chemistry: synthetic accessibility (SA).

Volume 3 Issue 2 (2024) 5 doi: 10.36922/gpd.3042