Table 1.
Summary of average pharmacokinetic property distributions of the total StreptomeDB library in comparison with the various subsets
| 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 | hLogB/B | iBIPcaco-2(nm s-1) | jSmol(Å2) | kSmol,hfob(Å2) | lVmol(Å3) | mLogSwat(S in mol L-1) | nLogKHSA |
| 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 | oMDCK | pIndcoh | qGlob | rQPpolrz(Å3) | sLogHERG | tLogKp |
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 |
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).