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:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8862

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 NPC111132
High Similarity 0.9794 NPC155498
High Similarity 0.9184 NPC326248
High Similarity 0.9184 NPC187191
High Similarity 0.9135 NPC327613
High Similarity 0.9062 NPC9639
Intermediate Similarity 0.819 NPC180462
Intermediate Similarity 0.8173 NPC273327
Intermediate Similarity 0.7863 NPC15566
Intermediate Similarity 0.7623 NPC235501
Intermediate Similarity 0.7623 NPC25465
Intermediate Similarity 0.76 NPC18223
Intermediate Similarity 0.76 NPC237812
Intermediate Similarity 0.75 NPC237936
Intermediate Similarity 0.7422 NPC286696
Intermediate Similarity 0.7422 NPC185903
Intermediate Similarity 0.7414 NPC68938
Intermediate Similarity 0.7143 NPC327477
Intermediate Similarity 0.7143 NPC197068
Intermediate Similarity 0.712 NPC243319
Intermediate Similarity 0.7031 NPC126634
Intermediate Similarity 0.7009 NPC51000
Remote Similarity 0.694 NPC174020
Remote Similarity 0.6835 NPC282531
Remote Similarity 0.6827 NPC190949
Remote Similarity 0.6818 NPC210947
Remote Similarity 0.6754 NPC476099
Remote Similarity 0.6738 NPC60537
Remote Similarity 0.6696 NPC293163
Remote Similarity 0.6609 NPC18335
Remote Similarity 0.6583 NPC313547
Remote Similarity 0.6538 NPC470138
Remote Similarity 0.6522 NPC59314
Remote Similarity 0.6466 NPC470140
Remote Similarity 0.6324 NPC470139
Remote Similarity 0.6198 NPC312187
Remote Similarity 0.6198 NPC4837
Remote Similarity 0.6187 NPC8590
Remote Similarity 0.6147 NPC277608
Remote Similarity 0.6139 NPC204104
Remote Similarity 0.6129 NPC63433
Remote Similarity 0.6129 NPC148385
Remote Similarity 0.6119 NPC57279
Remote Similarity 0.6111 NPC76536
Remote Similarity 0.6098 NPC41958
Remote Similarity 0.6091 NPC326364
Remote Similarity 0.6078 NPC270637
Remote Similarity 0.6063 NPC252603
Remote Similarity 0.605 NPC476562
Remote Similarity 0.6032 NPC278549
Remote Similarity 0.6032 NPC189314
Remote Similarity 0.6013 NPC477119
Remote Similarity 0.6 NPC262236
Remote Similarity 0.598 NPC100312
Remote Similarity 0.597 NPC246193
Remote Similarity 0.5965 NPC196580
Remote Similarity 0.596 NPC300238
Remote Similarity 0.5932 NPC174114
Remote Similarity 0.5932 NPC87981
Remote Similarity 0.5929 NPC216159
Remote Similarity 0.5906 NPC240084
Remote Similarity 0.5882 NPC476561
Remote Similarity 0.5793 NPC477118
Remote Similarity 0.5758 NPC477120
Remote Similarity 0.5734 NPC315642
Remote Similarity 0.5734 NPC74306
Remote Similarity 0.5726 NPC476128
Remote Similarity 0.5685 NPC42483
Remote Similarity 0.5678 NPC320256
Remote Similarity 0.5674 NPC62151
Remote Similarity 0.5603 NPC314646

Drug Structure

External Identifiers

TTD   DAP000820; DAP001379
DrugBank   DB05381
ChEMBL   CHEMBL90
IUPHAR/BPS  
PharmaGKB   PA449880
KEGG Drug   D08040
PubChem CID   774; 65513
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