Drug Information

Drug ID:  NPD8956
Drug Name:  Meparfynol
Molecular Formula:  C6H10O
Canonical SMILES:  CC(C#C)(CC)O
Standard InCHI:  InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
Standard InCHIKey:  QXLPXWSKPNOQLE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8956

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 0.8261 NPC106054
Intermediate Similarity 0.7391 NPC152773
Remote Similarity 0.6429 NPC190797
Remote Similarity 0.6071 NPC23071
Remote Similarity 0.6071 NPC256186
Remote Similarity 0.6 NPC328688
Remote Similarity 0.5926 NPC110344
Remote Similarity 0.5926 NPC88839
Remote Similarity 0.5926 NPC299484
Remote Similarity 0.5806 NPC52362
Remote Similarity 0.5714 NPC39977

Drug Structure

External Identifiers

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PubChem CID  
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Drug Properties

Molecular Weight  98.07
ALogP  0.2225
MLogP  2.01
XLogP  0.763
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  20.23
RO5 Violation  0