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 (Å 2) | k S mol,hfob (Å 2) | l V mol (Å 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 (Å 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 |