Drug Information

Drug ID:  NPD9368
Drug Name:  Caricotamide
Molecular Formula:  C8H11N3O2
Canonical SMILES:  OC(=N)CN1C=CCC(=C1)C(=N)O
Standard InCHI:  InChI=1S/C8H11N3O2/c9-7(12)5-11-3-1-2-6(4-11)8(10)13/h1,3-4H,2,5H2,(H2,9,12)(H2,10,13)
Standard InCHIKey:  WEJRSYKFMCUCRQ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9368

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   DCL001125
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   403128
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  181.09
ALogP  -0.3326
MLogP  1.79
XLogP  1.032
HDA  5
HBD  4
Rotatable Bonds  5
TPSA  91.4
RO5 Violation  0