Table 2 In-silico ADME/T predictions of the selected compounds.

From: Structure-based identification of novel inhibitors targeting the enoyl-ACP reductase enzyme of Acinetobacter baumannii

Compounds

aCNS

bQPlogKhsa

cSASA

dQPlogPo/w

eQPlogS

fQPlogBB

g% Human oral absorption

Triclosan

1

− 0.91

356.54

3.67

− 5.20

− 0.87

59.94

21272541

0

0.06

472.66

6.16

− 3.89

− 0.20

100.00

89795992

1

0.31

494.18

5.31

− 4.50

0.25

100.00

89792657

1

0.53

539.31

5.04

− 5.05

0.17

100.00

  1. aPredicted central nervous system activity from –2 (inactive) to + 2 (active).
  2. bPrediction of binding to human serum albumin (acceptable range: − 1.5–1.5).
  3. cTotal Solvent Accessible Surface Area: SASA (acceptable range: 300–1000).
  4. dPredicted octanol/water partition coefficient (acceptable range: 2–6.5).
  5. ePredicted aqueous solubility, S in mol/dm (acceptable range: − 6.5–0.5).
  6. fPredicted brain/blood partition coefficient (acceptable range: − 3.0–1.2).
  7. gPredicted percentage human oral absorption (< 25% is poor and > 80% is high).
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