Drug ID:   | NPD1399 |
Drug Name:   | Auranofin |
Molecular Formula:   | C14H20O9S.C6H15P.Au |
Canonical SMILES:   | CC(=O)OC[C@H]1O[C@@H]([S-])[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C.CCP(CC)CC.[Au+] |
Standard InCHI:   | InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1 |
Standard InCHIKey:   | AUJRCFUBUPVWSZ-XTZHGVARSA-M |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | DrugBank; IUPHAR/BPS |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.6833 | NPC320032 |
Remote Similarity | 0.661 | NPC326557 |
Remote Similarity | 0.6491 | NPC23134 |
Remote Similarity | 0.6491 | NPC124963 |
Remote Similarity | 0.6491 | NPC233726 |
Remote Similarity | 0.6491 | NPC326533 |
Remote Similarity | 0.6462 | NPC76881 |
Remote Similarity | 0.6462 | NPC190418 |
Remote Similarity | 0.6462 | NPC12040 |
Remote Similarity | 0.6462 | NPC471760 |
Remote Similarity | 0.6462 | NPC471761 |
Remote Similarity | 0.6441 | NPC303727 |
Remote Similarity | 0.6406 | NPC325773 |
Remote Similarity | 0.6406 | NPC268243 |
Remote Similarity | 0.629 | NPC322855 |
Remote Similarity | 0.6271 | NPC246558 |
Remote Similarity | 0.6271 | NPC323361 |
Remote Similarity | 0.6271 | NPC157514 |
Remote Similarity | 0.6271 | NPC67660 |
Remote Similarity | 0.6271 | NPC165198 |
Remote Similarity | 0.6271 | NPC107914 |
Remote Similarity | 0.6271 | NPC130683 |
Remote Similarity | 0.6271 | NPC89145 |
Remote Similarity | 0.6271 | NPC242073 |
Remote Similarity | 0.6271 | NPC269166 |
Remote Similarity | 0.6271 | NPC145112 |
Remote Similarity | 0.6271 | NPC58629 |
Remote Similarity | 0.6269 | NPC206601 |
Remote Similarity | 0.625 | NPC14144 |
Remote Similarity | 0.6176 | NPC50228 |
Remote Similarity | 0.6176 | NPC250619 |
Remote Similarity | 0.6176 | NPC97736 |
Remote Similarity | 0.6176 | NPC67099 |
Remote Similarity | 0.617 | NPC40965 |
Remote Similarity | 0.617 | NPC281883 |
Remote Similarity | 0.6154 | NPC266553 |
Remote Similarity | 0.614 | NPC42503 |
Remote Similarity | 0.614 | NPC299781 |
Remote Similarity | 0.614 | NPC157193 |
Remote Similarity | 0.614 | NPC282143 |
Remote Similarity | 0.614 | NPC82512 |
Remote Similarity | 0.6129 | NPC219040 |
Remote Similarity | 0.6129 | NPC472025 |
Remote Similarity | 0.6111 | NPC70756 |
Remote Similarity | 0.6111 | NPC320240 |
Remote Similarity | 0.6087 | NPC211428 |
Remote Similarity | 0.6087 | NPC241265 |
Remote Similarity | 0.6087 | NPC285003 |
Remote Similarity | 0.6071 | NPC321087 |
Remote Similarity | 0.6071 | NPC277475 |
Remote Similarity | 0.6042 | NPC322892 |
Remote Similarity | 0.6034 | NPC55678 |
Remote Similarity | 0.6029 | NPC32148 |
Remote Similarity | 0.6 | NPC52268 |
Remote Similarity | 0.6 | NPC53760 |
Remote Similarity | 0.5968 | NPC148424 |
Remote Similarity | 0.5918 | NPC286498 |
Remote Similarity | 0.5918 | NPC154396 |
Remote Similarity | 0.5915 | NPC184550 |
Remote Similarity | 0.5915 | NPC185419 |
Remote Similarity | 0.5902 | NPC289979 |
Remote Similarity | 0.5893 | NPC69445 |
Remote Similarity | 0.5893 | NPC73906 |
Remote Similarity | 0.5893 | NPC285364 |
Remote Similarity | 0.5893 | NPC165846 |
Remote Similarity | 0.5893 | NPC255377 |
Remote Similarity | 0.5893 | NPC176017 |
Remote Similarity | 0.5893 | NPC21209 |
Remote Similarity | 0.5893 | NPC199857 |
Remote Similarity | 0.5893 | NPC289758 |
Remote Similarity | 0.5893 | NPC92246 |
Remote Similarity | 0.5882 | NPC325038 |
Remote Similarity | 0.5873 | NPC220922 |
Remote Similarity | 0.5846 | NPC477763 |
Remote Similarity | 0.5846 | NPC472026 |
Remote Similarity | 0.5846 | NPC477750 |
Remote Similarity | 0.5846 | NPC477753 |
Remote Similarity | 0.5846 | NPC477757 |
Remote Similarity | 0.5846 | NPC477755 |
Remote Similarity | 0.5846 | NPC477762 |
Remote Similarity | 0.5833 | NPC291228 |
Remote Similarity | 0.5833 | NPC163812 |
Remote Similarity | 0.5833 | NPC206823 |
Remote Similarity | 0.5833 | NPC225748 |
Remote Similarity | 0.5833 | NPC308096 |
Remote Similarity | 0.5833 | NPC39266 |
Remote Similarity | 0.5833 | NPC9763 |
Remote Similarity | 0.5833 | NPC169085 |
Remote Similarity | 0.58 | NPC196442 |
Remote Similarity | 0.58 | NPC223374 |
Remote Similarity | 0.58 | NPC155872 |
Remote Similarity | 0.58 | NPC86545 |
Remote Similarity | 0.58 | NPC301398 |
Remote Similarity | 0.5789 | NPC326957 |
Remote Similarity | 0.5789 | NPC230789 |
Remote Similarity | 0.5789 | NPC252918 |
Remote Similarity | 0.5781 | NPC317023 |
Remote Similarity | 0.5781 | NPC34877 |
Remote Similarity | 0.5781 | NPC290179 |
Remote Similarity | 0.5775 | NPC320012 |
Remote Similarity | 0.5763 | NPC323574 |
Remote Similarity | 0.5714 | NPC207656 |
Remote Similarity | 0.5714 | NPC107091 |
Remote Similarity | 0.5694 | NPC475762 |
Remote Similarity | 0.5694 | NPC96322 |
Remote Similarity | 0.5692 | NPC143326 |
Remote Similarity | 0.5686 | NPC80641 |
Remote Similarity | 0.5686 | NPC80396 |
Remote Similarity | 0.5686 | NPC154642 |
Remote Similarity | 0.5667 | NPC287811 |
Remote Similarity | 0.566 | NPC81263 |
Remote Similarity | 0.5645 | NPC23155 |
Remote Similarity | 0.5645 | NPC469937 |
Remote Similarity | 0.5645 | NPC320588 |
Remote Similarity | 0.5645 | NPC53463 |
Remote Similarity | 0.5645 | NPC327257 |
Remote Similarity | 0.5636 | NPC325102 |
Remote Similarity | 0.5616 | NPC123122 |
Remote Similarity | 0.5616 | NPC477303 |
Remote Similarity | 0.5616 | NPC477311 |
Remote Similarity | 0.5606 | NPC155457 |
Remote Similarity | 0.56 | NPC477350 |
Remote Similarity | 0.56 | NPC140229 |
Molecular Weight   | 363.07 |
ALogP   | -0.5367 |
MLogP   | 1.9 |
XLogP   | -0.134 |
HDA   | 9 |
HBD   | 0 |
Rotatable Bonds   | 14 |
TPSA   | 114.43 |
RO5 Violation   | 0 |