Drug Information

Drug ID:  NPD8607
Drug Name:  Creatinine
Molecular Formula:  C4H7N3O
Canonical SMILES:  OC1=NC(=N)N(C1)C
Standard InCHI:  InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Standard InCHIKey:  DDRJAANPRJIHGJ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8607

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 NPC27836
Intermediate Similarity 0.8 NPC141953
Intermediate Similarity 0.8 NPC153556
Remote Similarity 0.6875 NPC195448
Remote Similarity 0.6122 NPC40511
Remote Similarity 0.5769 NPC314598
Remote Similarity 0.5769 NPC182969
Remote Similarity 0.5682 NPC328698

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  113.06
ALogP  -0.7855
MLogP  1.46
XLogP  0.015
HDA  4
HBD  2
Rotatable Bonds  2
TPSA  59.68
RO5 Violation  0