Drug Information

Drug ID:  NPD8860
Drug Name:  Betazole Hydrochloride
Molecular Formula:  C5H9N3.ClH
Canonical SMILES:  NCCc1cc[nH]n1.Cl
Standard InCHI:  InChI=1S/C5H9N3.ClH/c6-3-1-5-2-4-7-8-5;/h2,4H,1,3,6H2,(H,7,8);1H
Standard InCHIKey:  HLJRAERMLKNULP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8860

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
High Similarity 1.0 NPC321915
Remote Similarity 0.6609 NPC24060
Remote Similarity 0.6495 NPC15826
Remote Similarity 0.586 NPC471579
Remote Similarity 0.5748 NPC317031
Remote Similarity 0.5634 NPC105127

Drug Structure

External Identifiers

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Drug Properties

Molecular Weight  111.08
ALogP  -1.4467
MLogP  1.68
XLogP  0.277
HDA  3
HBD  2
Rotatable Bonds  3
TPSA  54.7
RO5 Violation  0