Research Article
Targeting Shikimate Kinase Pathway of Acinetobacter baumannii: A Structure-Based Computational Approach to Identify Antibacterial Compounds
Table 2
Pharmacokinetics properties of the top lead compounds and Doxycycline from the pkCSM web server.
| | CHEMBL | Water solubility | Caco-2permeability | Intestinal absorption (human) | P-gpsubstrate | P gp-Iinhibitor | BBB permeability | CYP2D6 substrate | CYP1A2 inhibitor | CYP2C19 inhibitor | CYP2C3A4 inhibitor | AMES toxicity | Hepatotoxicity |
| | CHEMBL1237 | −4.307 | 0.941 | 91.321 | Yes | No | −0.747 | No | No | No | No | No | No | | CHEMBL1237119 | −4.307 | 0.941 | 91.321 | Yes | No | −0.747 | No | No | No | No | No | No | | CHEMBL2018096 | −3.66 | 1.055 | 93.499 | Yes | Yes | −0.999 | No | Yes | No | No | No | No | | CHEMBL39167178 | −4.49 | 1.391 | 95.72 | No | No | 0.347 | No | Yes | Yes | Yes | No | Yes | | Doxycycline | −2.449 | 0.154 | 44.517 | Yes | No | −0.802 | No | No | No | No | No | No |
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