Drug Information

Drug ID:  NPD8548
Drug Name:  
Molecular Formula:  C4H10O3S
Canonical SMILES:  CC(OS(=O)(=O)C)C
Standard InCHI:  InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
Standard InCHIKey:  SWWHCQCMVCPLEQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8548

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

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External Identifiers

TTD   DIB016755
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   13551
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  138.04
ALogP  -0.2383
MLogP  1.46
XLogP  0.014
HDA  3
HBD  0
Rotatable Bonds  5
TPSA  51.75
RO5 Violation  0