Research Article
Pharmacoinformatics, Adaptive Evolution, and Elucidation of Six Novel Compounds for Schizophrenia Treatment by Targeting DAOA (G72) Isoforms
Table 4
Drug properties of selected drugs.
| Ligand properties | Chlorpromazine | Clozapine | Galantamine | Haloperidol | Iloperidone | Lamictal | Memantine | Modafinil |
| Molecular weight (g/mol) | 318.8644 | 326.8212 | 273.33 | 375.8616 | 426.4794 | 256.0885 | 179.3015 | 273.3518 | Hydrogen bond acceptor | 2 | 4 | 4 | 3 | 6 | 5 | 1 | 3 | Hydrogen bond donor | 0 | 1 | 1 | 1 | 0 | 2 | 1 | 1 | Rotatable bonds | 4 | 1 | 1 | 6 | 8 | 1 | 0 | 5 | CLogP | 4.61 | 2.48 | 1.19 | 4.3 | 4.3 | 1.6 | 1.98 | 0.38 | Solubility | −4.8 | −3.74 | −2.66 | −4.7 | −5.15 | −4.36 | −2.94 | −3.84 | Polar surface area | 31.78 | 30.87 | 41.93 | 40.54 | 64.8 | 90.71 | 26.02 | 79.37 | Drug-likeness | 8.38 | 8.7 | 6.2 | 12.32 | 6.89 | −0.88 | −0.8 | 0.52 | Drug score | 35% | 81% | 91% | 60% | 52% | 51% | 60% | 69% | Logp | 4.9594 | 1.4793 | 1.1400 | 4.3635 | 4.7645 | 3.1722 | 3.3944 | 3.5760 | Blood-brain barrier (probability) | 0.9795 | 0.9119 | 0.9932 | 0.9465 | 0.9848 | 0.9382 | 0.9823 | 0.9947 | Human intestinal absorption (probability) | 0.9757 | 0.9950 | 0.9971 | 1.0000 | 1.0000 | 1.0000 | 0.9939 | 1.0000 | Caco2 permeability (probability) | 0.8867 | 0.5000 | 0.6717 | 0.6023 | 0.5513 | 0.8867 | 0.6082 | 0.5066 | CYP450 2D6 inhibitor (probability) | 0.9422 | 0.9090 | 0.5388 | 0.9197 | 0.8860 | 0.7007 | 0.8720 | 0.9117 | Carcinogens (probability) | 0.9309 | 0.9315 | 0.9259 | 0.8769 | 0.8699 | 0.7895 | 0.7426 | 0.6665 | Acute oral toxicity (probability) | 0.7472 | 0.4670 | 0.4795 | 0.7338 | 0.6524 | 0.6525 | 0.7138 | 0.6472 | Aqueous solubility (LogS) | −4.9474 | −3.4630 | −2.7586 | −4.3671 | −3.3705 | −2.8245 | −3.6562 | −2.5575 | Rat acute toxicity (LD50, mol/kg) | 3.3196 | 2.8265 | 2.8276 | 3.4367 | 2.7862 | 2.7556 | 2.3455 | 2.0926 | Fish toxicity (pLC50, mg/L) | 1.3654 | 1.2749 | 0.5567 | 1.5595 | 0.9299 | 1.3928 | 1.1422 | 1.8626 | Solvent accessibility surface area (Å2) | 516.611 | 501.869 | 431.455 | 586.311 | 652.581 | 399.087 | 329.807 | 444.789 | AMES toxicity (probability) | 0.9133 | 0.7280 | 0.5981 | 0.9133 | 0.6314 | 0.8202 | 0.6945 | 0.6562 | Honey bee toxicity ( probability) | 0.8122 | 0.8170 | 0.6512 | 0.7759 | 0.7871 | 0.8834 | 0.5132 | 0.6258 |
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