Drug Information

Drug ID:  NPD857
Drug Name:  Mirogabalin
Molecular Formula:  C12H19NO2
Canonical SMILES:  CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O
Standard InCHI:  InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
Standard InCHIKey:  FTBQORVNHOIASH-CKYFFXLPSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD857

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

This browser does not support HTML5/Canvas.

External Identifiers

TTD   DIB007873
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   59509752
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  209.14
ALogP  -0.5286
MLogP  2.45
XLogP  1.504
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0