Table 3.
Druglikeness properties of phytocompounds.
| Phytochemicals | Pubchem CID | Molecular formula | MW (g/mol) | LogP < 5 | HBD < 5 | HBA < 10 | TPSA (Ų) |
|---|---|---|---|---|---|---|---|
| 4′-O-methylbavachalcone | 42607530 | C22H24O4 | 352.4 | 5.8 | 1 | 4 | 55.8 |
| 4-hydroxyisolonchocarpin | 5321800 | C20H18O4 | 322.4 | 4.5 | 2 | 4 | 66.8 |
| 6,8-Diprenylgenistein | 480783 | C25H26O5 | 406.5 | 6.5 | 3 | 5 | 87 |
| Amentoflavone | 5281600 | C30H18O10 | 538.5 | 5 | 6 | 10 | 174 |
| Apigeni | 5280443 | C15H10O5 | 270.24 | 1.7 | 3 | 5 | 87 |
| Aurantiamide acetate | 124319 | C27H28N2O4 | 444.5 | 4.4 | 2 | 4 | 84.5 |
| Baicalein | 5281605 | C15H10O5 | 270.24 | 1.7 | 3 | 5 | 87 |
| β-Sitosterol | 222284 | C29H50O | 414.7 | 9.3 | 1 | 1 | 20.2 |
| Sinigrin | 23682211 | C10H16KNO9S2 | 397.5 | 4 | 11 | 7 | 203 |
| Betulinic acid | 64971 | C30H48O3 | 456.7 | 8.2 | 2 | 3 | 57.5 |
| Biflavone | 9980790 | C30H18O4 | 442.5 | 6.1 | 0 | 4 | 52.6 |
| Broussochalcone A | 6438825 | C20H20O5 | 340.4 | 4.7 | 4 | 5 | 98 |
| Cinnamic amide | 5273472 | C9H9NO | 147.17 | 1.4 | 1 | 1 | 43.1 |
| Cryptotanshinone | 160254 | C19H20O | 296.4 | 3.8 | 0 | 3 | 43.4 |
| Curcumin | 969516 | C21H20O6 | 368.4 | 3.2 | 2 | 6 | 93.1 |
| Dihydrotanshinone | 5316743 | C18H14O3 | 278.3 | 3.2 | 0 | 3 | 43.4 |
| Ellagic acid | 5281855 | C14H6O8 | 302.19 | 1.10 | 4 | 8 | 141.34 |
| Epigallocatechin | 72277 | C15H14O7 | 306.27 | 0 | 6 | 7 | 130.61 |
| Gallocatechin gallate | 5276890 | C22H18O11 | 458.37 | 1.17 | 8 | 11 | 197.37 |
| Hirsutenone | 637394 | C19H20O5 | 328.36 | 3.09 | 4 | 5 | 97.99 |
| Iguesterin | 46881919 | C28H36O2 | 404.58 | 6.09 | 1 | 2 | 37.30 |
| Isobavachalcone | 5281255 | C20H20O4 | 324.37 | 5.10 | 3 | 4 | 77.76 |
| Kazinol-A | 442414 | C25H30O4 | 394.50 | 6.60 | 3 | 4 | 69.92 |
| Luteolin | 5280445 | C15H10O6 | 286.24 | 2.53 | 4 | 6 | 111.13 |
| Papyriflavonol A | 10343070 | C25H26O7 | 438.47 | 6.02 | 5 | 7 | 131.36 |
| Pristimerin | 159516 | C30H40O4 | 464.64 | 6.27 | 1 | 4 | 63.60 |
| Psoralidin | 5281806 | C20H16O5 | 336.34 | 4.69 | 2 | 5 | 83.81 |
| Rhamnazin 3-O-rutinoside | 5464499 | C29H34O16 | 638.57 | 0.32 | 8 | 16 | 247.43 |
| Savinin | 5281867 | C20H16O6 | 352.34 | 3.62 | 0 | 6 | 63.22 |
| Theaflavin-3,3-digallate | 135403795 | C43H32O20 | 868.70 | 4.71 | 13 | 20 | 351.12 |
| Xanthoangelol | 643007 | C21H22O6 | 370.40 | 4.43 | 3 | 6 | 96.22 |
| Xanthoangelol-E | 10022050 | C25H28O4 | 392.49 | 6.96 | 3 | 4 | 77.76 |
MW, molecular weight; HBD, hydrogen bond donor; HBA, hydrogen bond acceptor; TSPA, topological polar surface area.