Page 75 - BH-2-3

Brain & Heart Lipids in ALS: Bad and beneficial

SA 1 5.14 8.28 1.65 1 5.17 2.63 1.29 1 1 2.02 2.87 1 4.52 1.28 4.76 4.9 3.74 6.19 4.2
BS 0.55 0.11 0.85 0.55 0.85 0.55 0.55 0.85 0.85 0.85 0.55 0.56 0.55 0.55 0.85 0.56 0.56 0.55 0.17 0.17
Log Kp (cm/s) −9.18 −8.16 2.22 −8.32 −7.07 −1.33 −6.07 −7.44 −6.82 −7.51 −5.47 −6.37 −6.69 −5.79 −5.23 −6.21 −6.45 −7.3 0.04 −8.27

CYP inhibitor None None None None None None None None None None CYP1A2, CYP2C9, CYP3A4 None None CYP2C19, CYP2C9, CYP2D6, CYP3A4 None None CYP2D6 CYP1A2 None None

P‑gp No Yes Yes No No Yes No No No No No No No No No Yes Yes Yes Yes No

BBB permeant
Table 2. Absorption, distribution, metabolism, and excretion (ADME) properties from the SwissADME web server

GIA No High No Low No Low No High No High No Low Yes High No High No High No High Yes High No High No High Yes High Yes High No High No High No High No Low No Low

ESOL Class Highly soluble Soluble Insoluble Highly soluble Very soluble Poorly soluble Very soluble Very soluble Very soluble Highly soluble Soluble Very soluble Very soluble Moderately soluble Soluble Moderately soluble Soluble Soluble Insoluble Soluble

ESOL Log S 1.72 −3.44 −15.38 0.63 −0.11 −8.6 −1.46 0 −0.08 0.16 −3.62 −1.85 −0.17 −4.98 −2.14 −4.21 −3.01 −2.87 −11.04 −3.56 Notes: Druglikeness: Bioavailability score (BS); Lipophilicity: Consensus Log P; Medicinal Chemistry: Synthetic accessibility (SA); Pharmacokinetics: Gastrointestinal absorption (GIA), blood–brain barrier (BBB), P-glycoprotein (P-gp) substrate, inhibition of cytochrome P450 (CYPs) type CYP1A2, CYP2C19,

Log P −0.72 0.23 15.24 −0.4 −0.37 8.27 1.77 −0.3 −0.09 −0.65 2.48 2.04 0.4 3.58 2.12 3.68 2.99 1.21 11.11 1.01

TPSA (Å 2 ) 63.32 164.63 52.6 63.32 54.37 29.46 37.3 74.6 37.3 74.6 60.69 87.9 17.07 63.22 37.3 77.76 94.83 110.38 0 197.37

MR 25.82 119.14 280.5 35.44 18.51 139.27 46.26 24.89 13.5 20.08 67.88 55.41 16.73 106.15 42.34 112.6 99.49 77.22 184.43 112.06

MW 103.12 457.48 863.34 131.17 88.06 430.71 156.22 118.09 60.05 104.06 228.24 206.33 58.08 394.42 144.21 392.57 352.47 302.28 536.87 458.37

4-Amino-butanoic acid 3S-methylpentanoic acid Alpha-tocopherol 4-Hydroxynonenal Deoxycholic acid Prostaglandin E2 Epigallocatechin 3-gallate Abbreviation: SN: Serial number.

Ligands Minocycline Coenzyme Q10 2S-Amino- Pyruvic acid Succinic acid Acetic acid Malonic acid Resveratrol Lipoic acid Propan-2-one Rotenone Valproic acid Hematoxylin Beta-carotene

SN 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20

Volume 2 Issue 3 (2024) 4 doi: 10.36922/bh.2976