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

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.5932 NPC86121
Remote Similarity 0.5915 NPC66789
Remote Similarity 0.5862 NPC57565
Remote Similarity 0.5797 NPC74617
Remote Similarity 0.5797 NPC150505
Remote Similarity 0.5758 NPC269800
Remote Similarity 0.5758 NPC44193
Remote Similarity 0.5758 NPC14234
Remote Similarity 0.5758 NPC132669
Remote Similarity 0.5758 NPC184014
Remote Similarity 0.5758 NPC246519
Remote Similarity 0.5714 NPC130807
Remote Similarity 0.5667 NPC470439
Remote Similarity 0.5641 NPC192521
Remote Similarity 0.5634 NPC273614
Remote Similarity 0.5625 NPC267692
Remote Similarity 0.5625 NPC314680
Remote Similarity 0.5625 NPC307435

Drug Structure

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