Drug Information

Drug ID:  NPD8994
Drug Name:  Aurothioglucose
Molecular Formula:  C6H12O5S.Au
Canonical SMILES:  OC[C@H]1OC([S-])[C@@H]([C@H]([C@@H]1O)O)O.[Au+]
Standard InCHI:  "InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1"
Standard InCHIKey:  XHVAWZZCDCWGBK-BMZZJELJSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8994

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6786 NPC308381
Remote Similarity 0.6429 NPC42503
Remote Similarity 0.6429 NPC264125
Remote Similarity 0.6429 NPC282143
Remote Similarity 0.6429 NPC107914
Remote Similarity 0.6429 NPC242073
Remote Similarity 0.6429 NPC299781
Remote Similarity 0.6429 NPC157193
Remote Similarity 0.6429 NPC33459
Remote Similarity 0.6429 NPC255052
Remote Similarity 0.6429 NPC233448
Remote Similarity 0.6429 NPC274184
Remote Similarity 0.6429 NPC512624
Remote Similarity 0.6429 NPC552963
Remote Similarity 0.6429 NPC608193
Remote Similarity 0.6429 NPC599858
Remote Similarity 0.6429 NPC606840
Remote Similarity 0.6429 NPC607369
Remote Similarity 0.6207 NPC23134
Remote Similarity 0.6207 NPC329551
Remote Similarity 0.6207 NPC167283
Remote Similarity 0.6207 NPC550459
Remote Similarity 0.6129 NPC325402
Remote Similarity 0.5806 NPC319479
Remote Similarity 0.5806 NPC103798
Remote Similarity 0.5806 NPC124963
Remote Similarity 0.5806 NPC244315
Remote Similarity 0.5806 NPC329438
Remote Similarity 0.5806 NPC8670
Remote Similarity 0.5806 NPC508574
Remote Similarity 0.5625 NPC34270
Remote Similarity 0.5625 NPC277983
Remote Similarity 0.5625 NPC305321
Remote Similarity 0.5625 NPC327290
Remote Similarity 0.5625 NPC70376
Remote Similarity 0.5625 NPC248743
Remote Similarity 0.5625 NPC326533
Remote Similarity 0.5625 NPC238577
Remote Similarity 0.5625 NPC234688
Remote Similarity 0.5625 NPC117238
Remote Similarity 0.5625 NPC188306
Remote Similarity 0.5625 NPC320953
Remote Similarity 0.5625 NPC283221
Remote Similarity 0.5625 NPC279138
Remote Similarity 0.5625 NPC291694
Remote Similarity 0.5625 NPC529104
Remote Similarity 0.5625 NPC546312
Remote Similarity 0.5625 NPC568526
Remote Similarity 0.5556 NPC503500
Remote Similarity 0.5455 NPC181455
Remote Similarity 0.5455 NPC325403
Remote Similarity 0.5455 NPC30374
Remote Similarity 0.5455 NPC231856
Remote Similarity 0.5455 NPC509450
Remote Similarity 0.5455 NPC605930
Remote Similarity 0.5455 NPC586365
Remote Similarity 0.5294 NPC120104
Remote Similarity 0.5294 NPC143326
Remote Similarity 0.5294 NPC226137
Remote Similarity 0.5294 NPC98277
Remote Similarity 0.5294 NPC523117
Remote Similarity 0.5143 NPC91092
Remote Similarity 0.5143 NPC170331
Remote Similarity 0.5143 NPC31496
Remote Similarity 0.5143 NPC508504
Remote Similarity 0.5143 NPC509701
Remote Similarity 0.5143 NPC597060
Remote Similarity 0.5128 NPC326806

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  195.03
ALogP  -2.0531
MLogP  1.46
XLogP  -1.807
HDA  5
HBD  4
Rotatable Bonds  6
TPSA  90.15
RO5 Violation  0