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

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.68 NPC171090
Remote Similarity 0.6061 NPC202651
Remote Similarity 0.6 NPC474048
Remote Similarity 0.5833 NPC277288
Remote Similarity 0.5714 NPC299484
Remote Similarity 0.5667 NPC88887
Remote Similarity 0.5667 NPC140389
Remote Similarity 0.5667 NPC35155

Drug Structure

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