Drug Information

Drug ID:  NPD9133
Drug Name:  Histidine
Molecular Formula:  C6H9N3O2
Canonical SMILES:  N[C@H](C(=O)O)Cc1cnc[nH]1
Standard InCHI:  InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Standard InCHIKey:  HNDVDQJCIGZPNO-YFKPBYRVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9133

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 NPC18223
High Similarity 1.0 NPC237812
High Similarity 0.9766 NPC185903
High Similarity 0.9766 NPC286696
High Similarity 0.96 NPC235501
High Similarity 0.9398 NPC327477
High Similarity 0.9375 NPC126634
High Similarity 0.9141 NPC25465
High Similarity 0.9091 NPC210947
High Similarity 0.8846 NPC470138
High Similarity 0.8828 NPC180462
High Similarity 0.8759 NPC174020
High Similarity 0.8582 NPC470140
Intermediate Similarity 0.8472 NPC60537
Intermediate Similarity 0.8394 NPC470139
Intermediate Similarity 0.8385 NPC15566
Intermediate Similarity 0.7891 NPC327613
Intermediate Similarity 0.7612 NPC470142
Intermediate Similarity 0.76 NPC111132
Intermediate Similarity 0.7483 NPC470141
Intermediate Similarity 0.748 NPC155498
Intermediate Similarity 0.7052 NPC313504
Intermediate Similarity 0.7031 NPC187191
Intermediate Similarity 0.7031 NPC326248
Remote Similarity 0.6944 NPC243319
Remote Similarity 0.6905 NPC9639
Remote Similarity 0.6846 NPC273327
Remote Similarity 0.65 NPC282531
Remote Similarity 0.6389 NPC201900
Remote Similarity 0.6242 NPC8590
Remote Similarity 0.6173 NPC238945
Remote Similarity 0.6159 NPC246193
Remote Similarity 0.6145 NPC477118
Remote Similarity 0.6139 NPC74306
Remote Similarity 0.6139 NPC323244
Remote Similarity 0.6139 NPC315642
Remote Similarity 0.6127 NPC313547
Remote Similarity 0.6125 NPC197068
Remote Similarity 0.6111 NPC477120
Remote Similarity 0.608 NPC477119
Remote Similarity 0.6074 NPC293163
Remote Similarity 0.6071 NPC124276
Remote Similarity 0.6019 NPC328924
Remote Similarity 0.6 NPC477417
Remote Similarity 0.6 NPC473646
Remote Similarity 0.6 NPC477419
Remote Similarity 0.5965 NPC472790
Remote Similarity 0.596 NPC144223
Remote Similarity 0.5942 NPC59314
Remote Similarity 0.5939 NPC282247
Remote Similarity 0.5892 NPC210123
Remote Similarity 0.589 NPC68938
Remote Similarity 0.589 NPC278549
Remote Similarity 0.5845 NPC69843
Remote Similarity 0.5838 NPC54981
Remote Similarity 0.5833 NPC41958
Remote Similarity 0.5794 NPC171393
Remote Similarity 0.5794 NPC295452
Remote Similarity 0.5765 NPC33229
Remote Similarity 0.5753 NPC63433
Remote Similarity 0.5739 NPC290959
Remote Similarity 0.5714 NPC237936
Remote Similarity 0.5705 NPC252603
Remote Similarity 0.5699 NPC54537
Remote Similarity 0.5698 NPC110500
Remote Similarity 0.5698 NPC149155
Remote Similarity 0.5698 NPC203468
Remote Similarity 0.5697 NPC42483
Remote Similarity 0.5696 NPC262926
Remote Similarity 0.5692 NPC473376
Remote Similarity 0.5685 NPC476524
Remote Similarity 0.5685 NPC71238
Remote Similarity 0.5676 NPC62749
Remote Similarity 0.5674 NPC476099
Remote Similarity 0.5667 NPC267885
Remote Similarity 0.566 NPC61198
Remote Similarity 0.566 NPC320818
Remote Similarity 0.5659 NPC40530
Remote Similarity 0.5659 NPC314281
Remote Similarity 0.5646 NPC148385
Remote Similarity 0.5644 NPC177996
Remote Similarity 0.5644 NPC147983
Remote Similarity 0.5621 NPC207633
Remote Similarity 0.5621 NPC321052
Remote Similarity 0.5604 NPC248041
Remote Similarity 0.5604 NPC283219
Remote Similarity 0.5604 NPC126709

Drug Structure

External Identifiers

TTD  
DrugBank   DB00117
ChEMBL   CHEMBL17962
IUPHAR/BPS  
PharmaGKB   PA449882
KEGG Drug   D00032
PubChem CID  
ChEBI   15971
CAS Number  71-00-1

Drug Properties

Molecular Weight  155.07
ALogP  -1.3116
MLogP  1.57
XLogP  -3.134
HDA  5
HBD  3
Rotatable Bonds  5
TPSA  92
RO5 Violation  0