Drug Information

Drug ID:  NPD9076
Drug Name:  
Molecular Formula:  C6H6BrNO
Canonical SMILES:  OCc1ccc(cn1)Br
Standard InCHI:  InChI=1S/C6H6BrNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2
Standard InCHIKey:  RUCZFWMEACWFER-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9076

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   DIB001402
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5200169
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  186.96
ALogP  0.4401
MLogP  1.79
XLogP  1.199
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  33.12
RO5 Violation  0