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 propertiesChlorpromazineClozapineGalantamineHaloperidolIloperidoneLamictalMemantineModafinil

Molecular weight (g/mol)318.8644326.8212273.33375.8616426.4794256.0885179.3015273.3518
Hydrogen bond acceptor24436513
Hydrogen bond donor01110211
Rotatable bonds41168105
CLogP4.612.481.194.34.31.61.980.38
Solubility−4.8−3.74−2.66−4.7−5.15−4.36−2.94−3.84
Polar surface area31.7830.8741.9340.5464.890.7126.0279.37
Drug-likeness8.388.76.212.326.89−0.88−0.80.52
Drug score35%81%91%60%52%51%60%69%
Logp4.95941.47931.14004.36354.76453.17223.39443.5760
Blood-brain barrier (probability)0.97950.91190.99320.94650.98480.93820.98230.9947
Human intestinal absorption (probability)0.97570.99500.99711.00001.00001.00000.99391.0000
Caco2 permeability (probability)0.88670.50000.67170.60230.55130.88670.60820.5066
CYP450 2D6 inhibitor (probability)0.94220.90900.53880.91970.88600.70070.87200.9117
Carcinogens (probability)0.93090.93150.92590.87690.86990.78950.74260.6665
Acute oral toxicity (probability)0.74720.46700.47950.73380.65240.65250.71380.6472
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)3.31962.82652.82763.43672.78622.75562.34552.0926
Fish toxicity (pLC50, mg/L)1.36541.27490.55671.55950.92991.39281.14221.8626
Solvent accessibility surface area (Å2)516.611501.869431.455586.311652.581399.087329.807444.789
AMES toxicity (probability)0.91330.72800.59810.91330.63140.82020.69450.6562
Honey bee toxicity ( probability)0.81220.81700.65120.77590.78710.88340.51320.6258