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Table 1 Summary of average pharmacokinetic property distributions of the total StreptomeDB library in comparison with the various subsets

From: An in silico evaluation of the ADMET profile of the StreptomeDB database

Library name

aLib. size

bNo. compl.

cMW (Da)

dLogP

eHBA

fHBD

gNRB

StreptomeDB

2,444

577

485

1.30

11.69

3.47

11.46

Drug-like

925

459

262

1.19

5.27

1.92

4.78

Lead-like

326

207

230

1.61

3.96

1.46

3.68

Fragment-like

127

40

151

0.96

2.99

1.07

1.28

Library name

h LogB/B

i BIP caco-2 (nm s -1)

j S mol 2)

k S mol,hfob 2)

l V mol 3)

m Log S wat (S in mol L -1)

n Log K HSA

StreptomeDB

−2.25

522

748

417

1426

−3.20

−0.48

Drug-like

−1.01

734

490

213

840

−2.42

−0.37

Lead-like

−0.72

986

460

179

768

−2.50

−0.29

Fragment-like

−0.31

1275

343

112

536

−1.14

−0.63

Library name

o MDCK

p Ind coh

q Glob

r QP polrz 3)

s LogHERG

t Log K p

u #

metab

StreptomeDB

368

0.028

0.82

44.53

−3.90

−4.76

6.62

Drug-like

545

0.015

0.88

25.44

−3.33

−3.93

3.48

Lead-like

638

0.010

0.88

23.56

−3.59

−3.28

2.75

Fragment-like

896

0.008

0.93

15.59

−2.45

−2.98

1.45

  1. aSize or number of compounds in library; bNumber of compounds with #star = 0; cMolar weight (range for 95% of drugs: 130–725 Da); dLogarithm of partitioning coefficient between n-octanol and water phases (range for 95% of drugs: -2 to 6); eNumber of hydrogen bonds accepted by the molecule (range for 95% of drugs: 2–20); fNumber of hydrogen bonds donated by the molecule (range for 95% of drugs: 0–6).; gNumber of rotatable bonds (range for 95% of drugs: 0–15); hLogarithm of predicted blood/brain barrier partition coefficient (range for 95% of drugs: -3.0 to 1.0); iPredicted apparent Caco-2 cell membrane permeability in Boehringer–Ingelheim scale, in nm/s (range for 95% of drugs: < 5 low, > 100 high); jTotal solvent-accessible molecular surface, in Å2 (probe radius 1.4 Å) (range for 95% of drugs: 300–1000 Å2); kHydrophobic portion of the solvent-accessible molecular surface, in Å2 (probe radius 1.4 Å) (range for 95% of drugs: 0–750 (Å2); lTotal volume of molecule enclosed by solvent-accessible molecular surface, in Å3 (probe radius 1.4 Å) (range for 95% of drugs: 500–2000 Å3); mLogarithm of aqueous solubility (range for 95% of drugs: -6.0 to 0.5); nLogarithm of predicted binding constant to human serum albumin (range for 95% of drugs: -1.5 to 1.2); oPredicted apparent MDCK cell permeability in nm/sec (< 25 poor, > 500 great); pIndex of cohesion interaction in solids (0.0 to 0.05 for 95% of drugs); qGlobularity descriptor (0.75 to 0.95 for 95% of drugs); rPredicted polarizability (13.0 to 70.0 for 95% of drugs); sPredicted IC50 value for blockage of HERG K+ channels (concern < −5); tPredicted skin permeability (−8.0 to −1.0 for 95% of drugs); uNumber of likely metabolic reactions (range for 95% of drugs: 1–8).