Drug Information

Drug ID:  NPD1654
Drug Name:  
Molecular Formula:  C15H17Cl2NO2
Canonical SMILES:  CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c1cc(Cl)cc(c1)Cl
Standard InCHI:  InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
Standard InCHIKey:  MNJNPLVXBISNSX-PBWFPOADSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1654

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   DNC005712
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   671690
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  313.06
ALogP  0.2098
MLogP  2.56
XLogP  3.522
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  29.54
RO5 Violation  0