Drug Information

Drug ID:  NPD8596
Drug Name:  Gold Sodium Thiomalate
Molecular Formula:  C4H6O4S.Au
Canonical SMILES:  [O-]C(=O)CC(C(=O)O)S.[Au+]
Standard InCHI:  "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1"
Standard InCHIKey:  XJHSMFDIQHVMCY-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8596

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
High Similarity 1.0 NPC69289
Remote Similarity 0.6364 NPC298999
Remote Similarity 0.619 NPC19044
Remote Similarity 0.619 NPC51260
Remote Similarity 0.619 NPC3357
Remote Similarity 0.619 NPC192402
Remote Similarity 0.619 NPC604016
Remote Similarity 0.5789 NPC307739
Remote Similarity 0.5789 NPC76217
Remote Similarity 0.5789 NPC178595
Remote Similarity 0.5789 NPC607709
Remote Similarity 0.5789 NPC609616
Remote Similarity 0.5789 NPC611841
Remote Similarity 0.5714 NPC192400
Remote Similarity 0.5714 NPC20286
Remote Similarity 0.5714 NPC19045
Remote Similarity 0.5652 NPC185339
Remote Similarity 0.55 NPC100742
Remote Similarity 0.55 NPC97444
Remote Similarity 0.55 NPC24751
Remote Similarity 0.55 NPC600047
Remote Similarity 0.5385 NPC313599
Remote Similarity 0.5238 NPC88579
Remote Similarity 0.5238 NPC216980
Remote Similarity 0.5238 NPC319132
Remote Similarity 0.5238 NPC3525
Remote Similarity 0.52 NPC13243

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  148.99
ALogP  -0.7687
MLogP  1.35
XLogP  -1.007
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  116.23
RO5 Violation  0