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International Journal of Phytomedicine and Phytotherapy

Table 8 ADME and drug likeness properties of betulinic acid, quercetin-3-α-arabinoside and catsanogenin by QikProp

From: In vivo and in vitro pharmacological activities of Tacca integrifolia rhizome and investigation of possible lead compounds against breast cancer through in silico approaches

Compound nameMWaHB donorbHB acceptorcSASAdQPlogPo/weQPlogBBfQPlogSg%Human Oral Absorptionh
Betulinic acid456.70723.7683.8186.2−0.403−6.71295.647
Catsanogenin502.6936.4724.9145.103−1.585−6.27645.093
Quercetin-3-α-arabinoside434.356612.05631.252−0.807−2.669−4.13413.443
  1. aMolecular weight (acceptable range: < 500). bHydrogen bond donor (acceptable range: ≤5). cHydrogen bond acceptor (acceptable range: ≤10). dTotal Solvent Accessible Surface Area in using a probe with a 1.4 radius (acceptable range: 300–1000). ePredicted octanol/water partition coefficient (acceptable range: − 2–6.5). fPredicted blood-brain partition co-efficient (acceptable range: −3-1.2). gPredicted aqueous solubility, S in mol/dm− 3 (acceptable range: −6.5–0.5). hPredicted human oral absorption on 0 to 100% scale (< 25% is poor and > 80% is high)