Drug Information

Drug ID:  NPD8850
Drug Name:  Nmk-36
Molecular Formula:  C5H8FNO2
Canonical SMILES:  [18F][C@@H]1C[C@](C1)(N)C(=O)O
Standard InCHI:  InChI=1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-/i6-1
Standard InCHIKey:  NTEDWGYJNHZKQW-DGMDOPGDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD8850

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 0.7647 NPC155512
Intermediate Similarity 0.76 NPC84636
Intermediate Similarity 0.76 NPC62045
Intermediate Similarity 0.76 NPC162620
Intermediate Similarity 0.76 NPC245027
Intermediate Similarity 0.76 NPC43204
Intermediate Similarity 0.76 NPC174246
Intermediate Similarity 0.76 NPC226027
Intermediate Similarity 0.75 NPC327698
Intermediate Similarity 0.75 NPC118459
Intermediate Similarity 0.7273 NPC9294
Intermediate Similarity 0.7059 NPC93081
Intermediate Similarity 0.7059 NPC140872
Remote Similarity 0.6939 NPC325097
Remote Similarity 0.6939 NPC132307
Remote Similarity 0.6939 NPC126925
Remote Similarity 0.6923 NPC112890
Remote Similarity 0.6923 NPC316231
Remote Similarity 0.6923 NPC324825
Remote Similarity 0.6792 NPC137958
Remote Similarity 0.6792 NPC273330
Remote Similarity 0.6735 NPC276294
Remote Similarity 0.6667 NPC121517
Remote Similarity 0.6667 NPC168375
Remote Similarity 0.6667 NPC326992
Remote Similarity 0.66 NPC323974
Remote Similarity 0.6552 NPC190385
Remote Similarity 0.6545 NPC197087
Remote Similarity 0.6545 NPC190184
Remote Similarity 0.6471 NPC329263
Remote Similarity 0.6441 NPC317143
Remote Similarity 0.6441 NPC327748
Remote Similarity 0.6441 NPC316826
Remote Similarity 0.6441 NPC321468
Remote Similarity 0.6429 NPC279661
Remote Similarity 0.6429 NPC183845
Remote Similarity 0.64 NPC167986
Remote Similarity 0.64 NPC107645
Remote Similarity 0.64 NPC291186
Remote Similarity 0.6379 NPC318260
Remote Similarity 0.6379 NPC317147
Remote Similarity 0.6364 NPC322946
Remote Similarity 0.6333 NPC327170
Remote Similarity 0.6333 NPC329564
Remote Similarity 0.6316 NPC2801
Remote Similarity 0.625 NPC18188
Remote Similarity 0.6226 NPC101249
Remote Similarity 0.6207 NPC38463
Remote Similarity 0.6207 NPC325985
Remote Similarity 0.6102 NPC278209
Remote Similarity 0.6038 NPC136476
Remote Similarity 0.6038 NPC49952
Remote Similarity 0.6034 NPC322573
Remote Similarity 0.6 NPC11433
Remote Similarity 0.6 NPC302003
Remote Similarity 0.6 NPC53449
Remote Similarity 0.6 NPC328378
Remote Similarity 0.6 NPC245346
Remote Similarity 0.6 NPC189301
Remote Similarity 0.6 NPC66043
Remote Similarity 0.6 NPC176164
Remote Similarity 0.5926 NPC136159
Remote Similarity 0.5909 NPC174368
Remote Similarity 0.5902 NPC254541
Remote Similarity 0.5902 NPC320598
Remote Similarity 0.5902 NPC268927
Remote Similarity 0.5902 NPC276928
Remote Similarity 0.5902 NPC64250
Remote Similarity 0.5902 NPC321536
Remote Similarity 0.5893 NPC50457
Remote Similarity 0.5862 NPC321118
Remote Similarity 0.5862 NPC316889
Remote Similarity 0.5849 NPC208793
Remote Similarity 0.5849 NPC285322
Remote Similarity 0.5833 NPC116709
Remote Similarity 0.5833 NPC272614
Remote Similarity 0.5833 NPC21290
Remote Similarity 0.5818 NPC153370
Remote Similarity 0.5806 NPC143722
Remote Similarity 0.5806 NPC68974
Remote Similarity 0.5789 NPC200550
Remote Similarity 0.5789 NPC155156
Remote Similarity 0.5758 NPC188231
Remote Similarity 0.5758 NPC222327
Remote Similarity 0.5741 NPC309658
Remote Similarity 0.5738 NPC319279
Remote Similarity 0.5714 NPC170739
Remote Similarity 0.5714 NPC93888
Remote Similarity 0.5714 NPC118429
Remote Similarity 0.5714 NPC152451
Remote Similarity 0.5714 NPC252843
Remote Similarity 0.5714 NPC63621
Remote Similarity 0.5714 NPC193989
Remote Similarity 0.5714 NPC270805
Remote Similarity 0.5692 NPC50047
Remote Similarity 0.569 NPC189178
Remote Similarity 0.569 NPC263065
Remote Similarity 0.5686 NPC326212
Remote Similarity 0.5686 NPC237525
Remote Similarity 0.566 NPC198301
Remote Similarity 0.5652 NPC280532
Remote Similarity 0.5614 NPC315977
Remote Similarity 0.5614 NPC125736
Remote Similarity 0.56 NPC38930
Remote Similarity 0.56 NPC325454

Drug Structure

External Identifiers

TTD   DIB005467
DrugBank   DB13146
ChEMBL   CHEMBL254468
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   134703
CAS Number  222727-39-1

Drug Properties

Molecular Weight  133.05
ALogP  -0.3341
MLogP  1.57
XLogP  -2.552
HDA  3
HBD  2
Rotatable Bonds  4
TPSA  63.32
RO5 Violation  0