Drug Information

Drug ID:  NPD8862
Drug Name:  Histamine
Molecular Formula:  C5H9N3
Canonical SMILES:  NCCc1cnc[nH]1
Standard InCHI:  "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)"
Standard InCHIKey:  NTYJJOPFIAHURM-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8862

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC111132
Intermediate Similarity 0.7059 NPC490332
Remote Similarity 0.6333 NPC571634
Remote Similarity 0.5588 NPC180462
Remote Similarity 0.5484 NPC111131
Remote Similarity 0.5484 NPC326059
Remote Similarity 0.5312 NPC510633
Remote Similarity 0.5312 NPC604266
Remote Similarity 0.5278 NPC326518
Remote Similarity 0.5278 NPC547455
Remote Similarity 0.5152 NPC155498
Remote Similarity 0.5135 NPC15698
Remote Similarity 0.5135 NPC237812
Remote Similarity 0.5135 NPC18223
Remote Similarity 0.5122 NPC539358

Drug Structure

External Identifiers

TTD   DAP000820; DAP001379
DrugBank   DB05381
ChEMBL   CHEMBL90
IUPHAR/BPS  
PharmaGKB   PA449880
KEGG Drug   D08040
PubChem CID   774
ChEBI   18295
CAS Number  51-45-6

Drug Properties

Molecular Weight  111.08
ALogP  -1.4467
MLogP  1.68
XLogP  -0.453
HDA  3
HBD  2
Rotatable Bonds  3
TPSA  54.7
RO5 Violation  0