Table 4.
ADMET Pharmacokinetics of detected phytoconstituents of ethanolic fruit extract of Withania coagulans (Stocks) Dunal prediction by Drulito against Lipinski rule of five and blood–brain-barrier filter
| Compound | MW | logP | AlogP | HBA | HBD | TPSA | nHB | nAcidic group | Filter L/B |
|---|---|---|---|---|---|---|---|---|---|
| Withanolide D | 470.27 | 3.263 | 1.293 | 6 | 2 | 96.36 | 8 | 0 | L |
| Sitoindoside IX | 632.32 | 2.45 | − 1.105 | 11 | 5 | 175.51 | 16 | 0 | |
| Withanoside IV | 102.07 | 1.311 | − 0.73 | 2 | 1 | 37.3 | 3 | 1 | L |
| Withanone | 470.27 | 2.153 | 0.828 | 6 | 2 | 96.36 | 8 | 1 | L |
| Withanolide B | 454.27 | 4.118 | 1.539 | 5 | 1 | 76.13 | 6 | 0 | L |
| Withaferine A | 470.27 | 3.987 | 0.642 | 6 | 2 | 96.36 | 8 | 0 | L |
| Withasomnine | 184.1 | 2.436 | 0.991 | 2 | 0 | 15.6 | 2 | 0 | L/B |
| Withangulatin A | 526.26 | 1.126 | 0.685 | 8 | 2 | 122.66 | 10 | 0 | |
| Withacoagulin H | 468.25 | 1.903 | 1.021 | 6 | 3 | 104.06 | 9 | 0 | L |
| Withanolide E | 486.23 | 1.363 | 0.444 | 7 | 3 | 116.59 | 10 | 0 | L |
MW, molecular weight; logP, partition coefficient; AlogP, octanol–water partition coefficient; HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; TPSA, total polar surface area; nHB, number of hydrogen bond; nAcidic group, number of acidic group; Filter L, Lipinski rule of five and B, blood brain barrier