Drug Information

Drug ID:  NPD8595
Drug Name:  Sodium aurothiomalate
Molecular Formula:  C4H6O4S.Au.Na
Canonical SMILES:  [O-]C(=O)CC(C(=O)[O-])S.[Na+].[Au+]
Standard InCHI:  InChI=1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
Standard InCHIKey:  LTEMOXGFFHXNNS-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD8595

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 0.7188 NPC236709
Remote Similarity 0.697 NPC180423
Remote Similarity 0.6875 NPC320704
Remote Similarity 0.6765 NPC16947
Remote Similarity 0.6389 NPC108238
Remote Similarity 0.6364 NPC283626
Remote Similarity 0.6176 NPC319333
Remote Similarity 0.6 NPC248139
Remote Similarity 0.5946 NPC14778
Remote Similarity 0.5897 NPC1037
Remote Similarity 0.5854 NPC329545
Remote Similarity 0.5833 NPC198126
Remote Similarity 0.5758 NPC28246
Remote Similarity 0.575 NPC321569
Remote Similarity 0.5714 NPC234005

Drug Structure

External Identifiers

TTD  
DrugBank   DB09276
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   35863
CAS Number  12244-57-4

Drug Properties

Molecular Weight  147.98
ALogP  -1.4465
MLogP  1.35
XLogP  -1.488
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  119.06
RO5 Violation  0