Drug Information

Drug ID:  NPD9498
Drug Name:  
Molecular Formula:  C8H9BrN2O
Canonical SMILES:  CC(=O)N=c1cc(C)[nH]cc1Br
Standard InCHI:  InChI=1S/C8H9BrN2O/c1-5-3-8(11-6(2)12)7(9)4-10-5/h3-4H,1-2H3,(H,10,11,12)
Standard InCHIKey:  OMGSODSTISOTIL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9498

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
Remote Similarity 0.6167 NPC57565
Remote Similarity 0.5618 NPC476141

Drug Structure

External Identifiers

TTD   DCL001134
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   45480413
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.99
ALogP  -0.5325
MLogP  1.9
XLogP  1.74
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  41.46
RO5 Violation  0