Table 4.
Lipinski rule of five and toxicity assessments of the lead compounds were predicted using Molinspiration and OSIRIS server
| S No | PubChem compounds | Mut | Tum | Irr | RE | DL | DS | clogP | MW | Sol | H-acc | H-don | TPSA |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | CID58685302 | − | − | − | + | 1.24 | 0.1 | 7.6 | 1,013 | −12.90 | 10 | 1 | 218.1 |
| 2 | CID58685367 | − | − | − | + | 1.13 | 0.07 | 8.5 | 1,015.0 | −12.2 | 10 | 0 | 216.72 |
| 3 | CID57992283 | − | − | − | − | − | − | 6.7 | 922.88 | − | 12 | 0 | 193.0 |
| 4 | CID5578487 | + | − | − | − | 1.57 | 0.26 | 4.97 | 491.0 | −6.72 | 6 | 2 | 94.7 |
| 5 | CID60028372 | − | − | − | − | − | − | 4.2 | 472.0 | −5.52 | 4 | 3 | 69.33 |
| ZINC compounds | |||||||||||||
| 6 | ZINC12196383 | − | − | − | − | 0.34 | 0.24 | 5.66 | 446.0 | 3 | 1 | 54.6 | |
| 7 | ZINC72140751 | − | − | − | − | 0.67 | 0.23 | 5.99 | 514.0 | −7.59 | 5 | 2 | 128.19 |
| 8 | ZINC72137843 | − | − | − | − | 3.56 | 0.84 | 7.52 | 329.0 | −3.12 | 2 | 4 | 90.90 |
| 9 | ZINC39227983 | − | − | − | − | 4.18 | 0.36 | 3.12 | 469.0 | −5.49 | 2 | 4 | 69.56 |
| 10 | ZINC43742707 | − | − | − | − | 3.02 | 0.21 | 4.79 | 448.0 | −6.04 | 1 | 2 | 58.70 |
| 11 | ZINC12196375 | − | − | − | − | 1.0 | 0.23 | 5.63 | 584.3 | 6.03 | 3 | 1 | 54.56 |
| 12 | ZINC66166948 | + | − | − | − | 5.04 | 0.15 | 6.04 | 612.2 | −5.37 | 4 | 2 | 94.74 |
| 13 | ZINC39228014 | − | − | − | − | 8.8.02 | 0.35 | 3.77 | 521.0 | −5.02 | 2 | 4 | 69.56 |
| 14 | ZINC14616160 | − | − | − | − | 3.42 | 0.24 | 3.2 | 468.0 | −7.05 | 1 | 5 | 60.69 |
Abbreviations: Mut, mutagenic; Tum, tumorigenic; Irr, irritant; RE, reproductive effect; DL, drug-likeness; DS, drug score; clogP, partition coefficient; MW, molecular weight; Sol, solubility; H-acc, hydrogen bond acceptor; H-don, hydrogen bond donor; TPSA, topological polar surface area; S No, serial number.