Drug Information

Drug ID:  NPD8230
Drug Name:  Eprodisate
Molecular Formula:  C3H8O6S2
Canonical SMILES:  OS(=O)(=O)CCCS(=O)(=O)O
Standard InCHI:  InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
Standard InCHIKey:  MGNVWUDMMXZUDI-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8230

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 0.68 NPC326758
Remote Similarity 0.68 NPC476548
Remote Similarity 0.64 NPC476549
Remote Similarity 0.6296 NPC476550
Remote Similarity 0.5938 NPC300059
Remote Similarity 0.5758 NPC202651
Remote Similarity 0.5667 NPC2088
Remote Similarity 0.5625 NPC322658

Drug Structure

External Identifiers

TTD  
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ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
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Drug Properties

Molecular Weight  203.98
ALogP  -1.3478
MLogP  0.91
XLogP  -1.656
HDA  6
HBD  2
Rotatable Bonds  6
TPSA  125.5
RO5 Violation  0