Drug Information

Drug ID:  NPD9064
Drug Name:  Trientine
Molecular Formula:  C6H18N4
Canonical SMILES:  NCCNCCNCCN
Standard InCHI:  InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
Standard InCHIKey:  VILCJCGEZXAXTO-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9064

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
Intermediate Similarity 0.7857 NPC27675
Intermediate Similarity 0.7692 NPC119368
Intermediate Similarity 0.7667 NPC95589
Intermediate Similarity 0.7586 NPC193536
Intermediate Similarity 0.7586 NPC152949
Intermediate Similarity 0.7 NPC270175
Remote Similarity 0.6875 NPC320889
Remote Similarity 0.6571 NPC74599
Remote Similarity 0.6452 NPC232311
Remote Similarity 0.6296 NPC309330
Remote Similarity 0.6296 NPC28081
Remote Similarity 0.6061 NPC21157
Remote Similarity 0.6053 NPC240230
Remote Similarity 0.6 NPC263968
Remote Similarity 0.5926 NPC309715
Remote Similarity 0.5862 NPC306277
Remote Similarity 0.5862 NPC318947
Remote Similarity 0.5833 NPC163099
Remote Similarity 0.5789 NPC326791
Remote Similarity 0.5789 NPC270319
Remote Similarity 0.575 NPC319114
Remote Similarity 0.5714 NPC258096
Remote Similarity 0.5714 NPC27869
Remote Similarity 0.5625 NPC89546

Drug Structure

External Identifiers

TTD   DNC011083
DrugBank   DB06824
ChEMBL   CHEMBL609
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5565
ChEBI   39501
CAS Number  112-24-3

Drug Properties

Molecular Weight  146.15
ALogP  -2.271
MLogP  1.68
XLogP  -2.114
HDA  4
HBD  4
Rotatable Bonds  9
TPSA  76.1
RO5 Violation  0