Drug Information

Drug ID:  NPD8191
Drug Name:  
Molecular Formula:  C3H4O4
Canonical SMILES:  [O-]C(=O)CC(=O)[O-]
Standard InCHI:  InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
Standard InCHIKey:  OFOBLEOULBTSOW-UHFFFAOYSA-L
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8191

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 0.8333 NPC3343
Intermediate Similarity 0.7692 NPC55956
Intermediate Similarity 0.7143 NPC241404
Intermediate Similarity 0.7143 NPC265882
Remote Similarity 0.6897 NPC328569
Remote Similarity 0.6061 NPC159089
Remote Similarity 0.6 NPC302611
Remote Similarity 0.6 NPC181153
Remote Similarity 0.6 NPC320981
Remote Similarity 0.5769 NPC8187
Remote Similarity 0.5769 NPC203105

Drug Structure

External Identifiers

TTD   DIB016325
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10313457
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  102.00
ALogP  -1.8004
MLogP  1.35
XLogP  -1.261
HDA  4
HBD  0
Rotatable Bonds  4
TPSA  80.26
RO5 Violation  0