Skip to main content

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

From: Improvements in HOMA indices and pancreatic endocrinal tissues in type 2-diabetic rats by DPP-4 inhibition and antioxidant potential of an ethanol fruit extract of Withania coagulans

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
  1. 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