Drug Information

Drug ID:  NPD9059
Drug Name:  Buformin
Molecular Formula:  C6H15N5
Canonical SMILES:  CCCCNC(=N)NC(=N)N
Standard InCHI:  InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
Standard InCHIKey:  XSEUMFJMFFMCIU-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9059

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 0.9412 NPC163099
High Similarity 0.8649 NPC270319
Intermediate Similarity 0.8421 NPC240230
Intermediate Similarity 0.7556 NPC32934
Remote Similarity 0.6977 NPC97568
Remote Similarity 0.6977 NPC253366
Remote Similarity 0.6889 NPC188989
Remote Similarity 0.6571 NPC230775
Remote Similarity 0.6316 NPC95589
Remote Similarity 0.6216 NPC152949
Remote Similarity 0.6216 NPC270175
Remote Similarity 0.6216 NPC193536
Remote Similarity 0.6078 NPC245768
Remote Similarity 0.6 NPC230087
Remote Similarity 0.5962 NPC39250
Remote Similarity 0.5946 NPC27675
Remote Similarity 0.5909 NPC323113
Remote Similarity 0.5909 NPC233570
Remote Similarity 0.5882 NPC153280
Remote Similarity 0.5789 NPC232311
Remote Similarity 0.575 NPC320889
Remote Similarity 0.5745 NPC223653
Remote Similarity 0.5714 NPC119368
Remote Similarity 0.5714 NPC182969
Remote Similarity 0.5714 NPC314598
Remote Similarity 0.5714 NPC14922
Remote Similarity 0.5652 NPC319114

Drug Structure

External Identifiers

TTD  
DrugBank   DB04830
ChEMBL   CHEMBL39736
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D00595
PubChem CID  
ChEBI   3209
CAS Number  692-13-7

Drug Properties

Molecular Weight  157.13
ALogP  -0.9408
MLogP  1.57
XLogP  1.345
HDA  5
HBD  5
Rotatable Bonds  8
TPSA  97.78
RO5 Violation  0