Pharmacoinformatics, Adaptive Evolution, and Elucidation of Six Novel Compounds for Schizophrenia Treatment by Targeting DAOA (G72) Isoforms

Table 6

Drug properties of selected top 6 novel molecules.

Ligand properties	SA-1	SA-3	SA-11	SA-68	SA-110	SA-111
Molecular weight (g/mol)	434.665	447	377.58	337	365	323
Hydrogen bond acceptor	5	4	6	5	5	5
Hydrogen bond donor	4	3	3	3	3	3
Rotatable bonds	8	9	7	6	6	6
CLogP	2.55	3.62	−0.34	0.76	1.54	0.54
Solubility	−3.71	−4.47	−1.32	−2.06	−2.71	−1.90
Polar surface area	59.56	47.53	70.41	42.57	42.57	42.57
Drug score	47%	30%	89%	59%	63%	91%
Logp	4.6	5.5	2.63	2.8	2.9	2.5
Blood-brain barrier (probability)	0.5737	0.7540	0.5719	0.6063	0.5419	0.6561
Human intestinal absorption (probability)	0.9151	0.9773	0.7924	0.9895	0.9877	0.9853
Caco2 permeability (probability)	0.6103	0.5514	0.6447	0.6103	0.5936	0.6003
CYP450 2D6 inhibitor (probability)	0.6354	0.6787	0.7691	0.6923	0.6956	0.5905
Carcinogens (probability)	0.9018	0.7866	0.7837	0.7750	0.7726	0.7735
Acute oral toxicity (probability)	0.6604	0.6446	0.5971	0.6526	0.6410	0.6475
Aqueous solubility (LogS)	−2.6766	−3.5803	−3.3450	−2.6211	−2.5969	−2.6386
Rat acute toxicity (LD50, mol/kg)	2.4423	2.4860	2.5985	2.6059	2.6503	2.6282
Fish toxicity (pLC50, mg/L)	1.9700	1.6589	1.7700	1.7191	1.6242	1.6695
Solvent accessibility surface area (Å^2)	593.568	573.21	541.897	556.644	544.502	544.765
AMES toxicity (probability)	0.6291	0.6834	0.6448	0.6112	0.6028	0.5896
Honey bee toxicity ( probability)	0.7875	0.8376	0.6338	0.7393	0.7487	0.7432