Drug Information

Drug ID:  NPD9237
Drug Name:  Fluoroethylcholine
Molecular Formula:  C7H17FNO
Canonical SMILES:  FCCOCC[N+](C)(C)C
Standard InCHI:  InChI=1S/C7H17FNO/c1-9(2,3)5-7-10-6-4-8/h4-7H2,1-3H3/q+1
Standard InCHIKey:  XUUGOSKUEDWDAS-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9237

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
Intermediate Similarity 0.7714 NPC1591
Intermediate Similarity 0.7188 NPC136014
Remote Similarity 0.6765 NPC325909
Remote Similarity 0.6 NPC326044
Remote Similarity 0.5676 NPC59650

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  150.13
ALogP  -0.765
MLogP  1.9
XLogP  0.31
HDA  1
HBD  0
Rotatable Bonds  9
TPSA  9.23
RO5 Violation  0