Drug Information

Drug ID:  NPD651
Drug Name:  
Molecular Formula:  C11H8O5
Canonical SMILES:  Oc1cc2cccc(c(=O)c2c(c1O)O)O
Standard InCHI:  InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Standard InCHIKey:  WDGFFVCWBZVLCE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD651

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

Drug Structure

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External Identifiers

TTD   DNC004185
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5281571
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  220.04
ALogP  -1.2722
MLogP  2.12
XLogP  1.017
HDA  2
HBD  4
Rotatable Bonds  4
TPSA  97.99
RO5 Violation  0