Drug Information

Drug ID:  NPD7350
Drug Name:  "dichloroacetate sodium (pulmonary arterial hypertension), University of Alberta/Imperial College London"
Molecular Formula:  C2H2Cl2O2
Canonical SMILES:  ClC(C(=O)[O-])Cl
Standard InCHI:  "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1"
Standard InCHIKey:  JXTHNDFMNIQAHM-UHFFFAOYSA-M
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7350

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.5455 NPC68874
Remote Similarity 0.5455 NPC327795

Drug Structure

External Identifiers

TTD   DIB007174
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  126.94
ALogP  0.2874
MLogP  1.24
XLogP  0.09
HDA  2
HBD  0
Rotatable Bonds  4
TPSA  40.13
RO5 Violation  0