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 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.


  Similar Natural Products

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
Intermediate Similarity 0.8125 NPC236709
Intermediate Similarity 0.7812 NPC320704
Intermediate Similarity 0.7647 NPC16947
Remote Similarity 0.6757 NPC14778
Remote Similarity 0.6667 NPC198126
Remote Similarity 0.6667 NPC1037
Remote Similarity 0.6585 NPC329545
Remote Similarity 0.6571 NPC319333
Remote Similarity 0.65 NPC321569
Remote Similarity 0.6471 NPC149209
Remote Similarity 0.6389 NPC180423
Remote Similarity 0.6154 NPC7814
Remote Similarity 0.6098 NPC317945
Remote Similarity 0.6087 NPC136476
Remote Similarity 0.6087 NPC49952
Remote Similarity 0.6047 NPC240109
Remote Similarity 0.6 NPC316685
Remote Similarity 0.5952 NPC128713
Remote Similarity 0.5946 NPC61066
Remote Similarity 0.5946 NPC174368
Remote Similarity 0.5946 NPC292641
Remote Similarity 0.5946 NPC104195
Remote Similarity 0.5946 NPC122768
Remote Similarity 0.5946 NPC151140
Remote Similarity 0.5909 NPC97444
Remote Similarity 0.5909 NPC19044
Remote Similarity 0.5909 NPC24751
Remote Similarity 0.5909 NPC192402
Remote Similarity 0.5909 NPC121018
Remote Similarity 0.5909 NPC100742
Remote Similarity 0.5897 NPC18224
Remote Similarity 0.5897 NPC328710
Remote Similarity 0.5897 NPC125575
Remote Similarity 0.5897 NPC108238
Remote Similarity 0.5833 NPC283626
Remote Similarity 0.5789 NPC320981
Remote Similarity 0.5778 NPC169098
Remote Similarity 0.5758 NPC181153
Remote Similarity 0.5745 NPC166287
Remote Similarity 0.5641 NPC280532
Remote Similarity 0.56 NPC125736

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
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