BioMed Research International / 2024 / Article / Tab 4 / Research Article
Screening Marine Microbial Metabolites as Promising Inhibitors of Borrelia garinii : A Structural Docking Approach towards Developing Novel Lyme Disease Treatment Table 4 ADMET properties of prioritized marine bacterial metabolites.
Property Model name Control CMNPD18759 CMNPD24419 CMNPD24876 CMNPD8737 CMNPD23643 Unit Absorption Water solubility -0.5 -3.032 -3.644 -3.644 -3.8 -3.156 Numeric (log mol/L) Caco2 permeability -0.316 0.666 0.537 0.537 0.723 0.429 Numeric (log Papp in 10-6 cm/s) Intestinal absorption (human) 51.503 52.118 55.147 55.147 92.291 35.358 Numeric (% absorbed) Skin permeability -2.735 -2.729 -2.699 -2.699 -2.748 -2.735 Numeric (log Kp) P-Glycoprotein substrate No Yes Yes Yes Yes Yes Categorical (yes/no) P-Glycoprotein I inhibitor No Yes No No Yes No Categorical (yes/no) P-Glycoprotein II inhibitor No No No No Yes Yes Categorical (yes/no) Distribution VDss (human) -0.656 0.129 -0.064 -0.064 -0.496 -1.218 Numeric (log L/kg) Fraction unbound (human) 0.782 0.345 0.146 0.146 0.093 0.285 Numeric (Fu) BBB permeability -0.661 -1.721 -1.099 -1.099 -0.419 -1.426 Numeric (log BB) CNS permeability -3.519 -3.74 -2.881 -2.881 -3.032 -3.387 Numeric (log PS) Metabolism CYP2D6 substrate Yes No No No No No Categorical (yes/no) CYP3A4 substrate No No No No Yes No Categorical (yes/no) CYP1A2 inhibitor No No No No No No Categorical (yes/no) CYP2C19 inhibitor No No No No No No Categorical (yes/no) CYP2C9 inhibitor No No No No No No Categorical (yes/no) CYP2D6 inhibitor No No No No No No Categorical (yes/no) CYP3A4 inhibitor No No No No No No Categorical (yes/no) Excretion Total clearance 0.097 1.813 0.944 0.944 1.451 2.16 Numeric (log mL/min/kg) Renal OCT2 substrate No No No No No No Categorical (yes/no) Toxicity AMES toxicity No No No No No No Categorical (yes/no) Max. tolerated dose (human) 1.362 0.332 0.367 0.367 -1.485 -1.343 Numeric (log mg/kg/day) hERG I inhibitor No No No No No No Categorical (yes/no) hERG II inhibitor No No No No No No Categorical (yes/no) Oral rat acute toxicity (LD50) 1.726 4.178 2.124 2.124 2.377 2.738 Numeric (mol/kg) Oral rat chronic toxicity (LOAEL) 1.929 1.983 1.204 1.204 0.747 1.13 Numeric (log mg/kg_bw/day) Hepatotoxicity No No No No Yes No Categorical (yes/no) Skin sensitisation No No No No No No Categorical (yes/no) T. pyriformis toxicity0.284 0.285 0.537 0.537 0.542 0.288 Numeric (log μ g/L) Minnow toxicity 2.278 0.357 0.873 0.873 0.237 1.044 Numeric (log mM)
