Drug Information

Drug ID:  NPD9194
Drug Name:  Isaxonine
Molecular Formula:  C7H11N3
Canonical SMILES:  CC(Nc1ncccn1)C
Standard InCHI:  InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)
Standard InCHIKey:  FTCYIGBVOHNHCD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9194

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 0.9011 NPC326364
High Similarity 0.8557 NPC476128
Intermediate Similarity 0.757 NPC222061
Intermediate Similarity 0.7431 NPC27699
Intermediate Similarity 0.7217 NPC68938
Remote Similarity 0.6937 NPC163105
Remote Similarity 0.6887 NPC9639
Remote Similarity 0.6727 NPC326248
Remote Similarity 0.6727 NPC187191
Remote Similarity 0.6667 NPC75844
Remote Similarity 0.6637 NPC155498
Remote Similarity 0.6607 NPC111132
Remote Similarity 0.6552 NPC329046
Remote Similarity 0.6283 NPC174114
Remote Similarity 0.6283 NPC87981
Remote Similarity 0.6261 NPC18335
Remote Similarity 0.6232 NPC197068
Remote Similarity 0.6179 NPC84268
Remote Similarity 0.6116 NPC327613
Remote Similarity 0.6061 NPC57279
Remote Similarity 0.5983 NPC476099
Remote Similarity 0.5948 NPC273327
Remote Similarity 0.5922 NPC237936
Remote Similarity 0.5893 NPC196580
Remote Similarity 0.5868 NPC4837
Remote Similarity 0.5868 NPC312187
Remote Similarity 0.5789 NPC104011
Remote Similarity 0.576 NPC248627
Remote Similarity 0.5743 NPC100312
Remote Similarity 0.5743 NPC204104
Remote Similarity 0.5735 NPC321929
Remote Similarity 0.5714 NPC476564
Remote Similarity 0.5714 NPC189314
Remote Similarity 0.5686 NPC270637
Remote Similarity 0.5682 NPC180462
Remote Similarity 0.568 NPC63433
Remote Similarity 0.5672 NPC243319
Remote Similarity 0.5672 NPC246193
Remote Similarity 0.56 NPC120070

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  137.10
ALogP  -0.3682
MLogP  1.9
XLogP  1.207
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  37.81
RO5 Violation  0