Drug Information

Drug ID:  NPD622
Drug Name:  
Molecular Formula:  C11H20O2
Canonical SMILES:  C=CCCCCCCCCC(=O)O
Standard InCHI:  "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)"
Standard InCHIKey:  FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD622

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 NPC602099
High Similarity 1.0 NPC116610
High Similarity 1.0 NPC307487
High Similarity 1.0 NPC562214
High Similarity 1.0 NPC573625
High Similarity 1.0 NPC611531
High Similarity 0.8846 NPC512293
High Similarity 0.8846 NPC524630
High Similarity 0.8846 NPC525352
High Similarity 0.8846 NPC576429
High Similarity 0.8846 NPC577035
Intermediate Similarity 0.7692 NPC560948
Intermediate Similarity 0.7391 NPC214610
Intermediate Similarity 0.7391 NPC118968
Intermediate Similarity 0.7391 NPC52334
Intermediate Similarity 0.7391 NPC183424
Intermediate Similarity 0.7391 NPC52290
Intermediate Similarity 0.7391 NPC294085
Intermediate Similarity 0.7391 NPC181399
Intermediate Similarity 0.7391 NPC530877
Intermediate Similarity 0.7391 NPC535934
Intermediate Similarity 0.7391 NPC564299
Intermediate Similarity 0.7391 NPC607179
Intermediate Similarity 0.7391 NPC611942
Intermediate Similarity 0.7333 NPC212495
Intermediate Similarity 0.7143 NPC34416
Intermediate Similarity 0.7143 NPC185019
Intermediate Similarity 0.7143 NPC104729
Intermediate Similarity 0.7143 NPC605284
Intermediate Similarity 0.7143 NPC219485
Intermediate Similarity 0.7143 NPC509255
Intermediate Similarity 0.7143 NPC524105
Intermediate Similarity 0.7143 NPC525990
Intermediate Similarity 0.7143 NPC546242
Intermediate Similarity 0.7143 NPC547234
Intermediate Similarity 0.7143 NPC566428
Intermediate Similarity 0.7143 NPC580229
Intermediate Similarity 0.7143 NPC589256
Intermediate Similarity 0.7143 NPC590726
Intermediate Similarity 0.7143 NPC596787
Remote Similarity 0.6957 NPC268826
Remote Similarity 0.6957 NPC91620
Remote Similarity 0.6897 NPC199379
Remote Similarity 0.6897 NPC36881
Remote Similarity 0.6897 NPC289536
Remote Similarity 0.6897 NPC604933
Remote Similarity 0.6897 NPC43360
Remote Similarity 0.6897 NPC143827
Remote Similarity 0.6897 NPC36061
Remote Similarity 0.6897 NPC69510
Remote Similarity 0.6897 NPC28878
Remote Similarity 0.6897 NPC77272
Remote Similarity 0.6897 NPC189634
Remote Similarity 0.6897 NPC120649
Remote Similarity 0.6897 NPC237837
Remote Similarity 0.6897 NPC257978
Remote Similarity 0.6897 NPC290563
Remote Similarity 0.6897 NPC139029
Remote Similarity 0.6897 NPC139588
Remote Similarity 0.6897 NPC109266
Remote Similarity 0.6897 NPC16311
Remote Similarity 0.6897 NPC236592
Remote Similarity 0.6897 NPC48918
Remote Similarity 0.6897 NPC115124
Remote Similarity 0.6897 NPC281972
Remote Similarity 0.6897 NPC151250
Remote Similarity 0.6897 NPC288651
Remote Similarity 0.6897 NPC126750
Remote Similarity 0.6897 NPC182767
Remote Similarity 0.6897 NPC187347
Remote Similarity 0.6897 NPC236119
Remote Similarity 0.6897 NPC237641
Remote Similarity 0.6897 NPC240731
Remote Similarity 0.6897 NPC611845
Remote Similarity 0.6897 NPC114627
Remote Similarity 0.6897 NPC220352
Remote Similarity 0.6897 NPC269301
Remote Similarity 0.6897 NPC308088
Remote Similarity 0.6897 NPC261874
Remote Similarity 0.6897 NPC87564
Remote Similarity 0.6897 NPC247835
Remote Similarity 0.6897 NPC20120
Remote Similarity 0.6897 NPC13059
Remote Similarity 0.6897 NPC166441
Remote Similarity 0.6897 NPC195102
Remote Similarity 0.6897 NPC208674
Remote Similarity 0.6897 NPC40071
Remote Similarity 0.6897 NPC311512
Remote Similarity 0.6897 NPC299515
Remote Similarity 0.6897 NPC179894
Remote Similarity 0.6897 NPC143716
Remote Similarity 0.6897 NPC492690
Remote Similarity 0.6897 NPC496486
Remote Similarity 0.6897 NPC497994
Remote Similarity 0.6897 NPC500992
Remote Similarity 0.6897 NPC505823
Remote Similarity 0.6897 NPC506628
Remote Similarity 0.6897 NPC513275
Remote Similarity 0.6897 NPC520433
Remote Similarity 0.6897 NPC521052
Remote Similarity 0.6897 NPC523352
Remote Similarity 0.6897 NPC523776
Remote Similarity 0.6897 NPC528311
Remote Similarity 0.6897 NPC540165
Remote Similarity 0.6897 NPC545437
Remote Similarity 0.6897 NPC547298
Remote Similarity 0.6897 NPC556218
Remote Similarity 0.6897 NPC559001
Remote Similarity 0.6897 NPC560800
Remote Similarity 0.6897 NPC564209
Remote Similarity 0.6897 NPC579146
Remote Similarity 0.6897 NPC583873
Remote Similarity 0.6897 NPC586506
Remote Similarity 0.6897 NPC591503
Remote Similarity 0.6897 NPC593138
Remote Similarity 0.6897 NPC593584
Remote Similarity 0.6667 NPC98939
Remote Similarity 0.6667 NPC211283
Remote Similarity 0.6667 NPC604573
Remote Similarity 0.6667 NPC212428
Remote Similarity 0.6667 NPC260392
Remote Similarity 0.6667 NPC594571
Remote Similarity 0.6667 NPC191984
Remote Similarity 0.6667 NPC610610
Remote Similarity 0.6667 NPC502005
Remote Similarity 0.6667 NPC502851
Remote Similarity 0.6667 NPC515409
Remote Similarity 0.6667 NPC528434
Remote Similarity 0.6667 NPC532272
Remote Similarity 0.6667 NPC533879
Remote Similarity 0.6667 NPC536759
Remote Similarity 0.6667 NPC551062
Remote Similarity 0.6667 NPC558219
Remote Similarity 0.6667 NPC569679
Remote Similarity 0.6667 NPC590561
Remote Similarity 0.6667 NPC605821
Remote Similarity 0.6667 NPC608694
Remote Similarity 0.6538 NPC605210
Remote Similarity 0.6538 NPC96146
Remote Similarity 0.6538 NPC19047
Remote Similarity 0.6538 NPC72394
Remote Similarity 0.6538 NPC604218
Remote Similarity 0.6538 NPC261080
Remote Similarity 0.6538 NPC608084
Remote Similarity 0.6538 NPC258000
Remote Similarity 0.6538 NPC37132
Remote Similarity 0.6538 NPC92656
Remote Similarity 0.6538 NPC602184
Remote Similarity 0.6538 NPC605254
Remote Similarity 0.6538 NPC603559
Remote Similarity 0.6538 NPC171382
Remote Similarity 0.6538 NPC165208
Remote Similarity 0.6538 NPC52607
Remote Similarity 0.6538 NPC301696
Remote Similarity 0.6538 NPC196924
Remote Similarity 0.6538 NPC307783
Remote Similarity 0.6538 NPC154186
Remote Similarity 0.6538 NPC149184
Remote Similarity 0.6538 NPC602818
Remote Similarity 0.6538 NPC115061
Remote Similarity 0.6538 NPC42926
Remote Similarity 0.6538 NPC236566
Remote Similarity 0.6538 NPC611698
Remote Similarity 0.6538 NPC251059
Remote Similarity 0.6538 NPC300228
Remote Similarity 0.6538 NPC283274
Remote Similarity 0.6538 NPC32021
Remote Similarity 0.6538 NPC165967
Remote Similarity 0.6538 NPC14227
Remote Similarity 0.6538 NPC576959
Remote Similarity 0.6538 NPC590628
Remote Similarity 0.6452 NPC13115
Remote Similarity 0.6452 NPC324659
Remote Similarity 0.6452 NPC82981
Remote Similarity 0.6452 NPC21543
Remote Similarity 0.6452 NPC329374
Remote Similarity 0.6452 NPC20408
Remote Similarity 0.6452 NPC492359
Remote Similarity 0.6452 NPC503928
Remote Similarity 0.6452 NPC512502
Remote Similarity 0.6452 NPC563008
Remote Similarity 0.6333 NPC92114
Remote Similarity 0.6333 NPC497385
Remote Similarity 0.6333 NPC515911
Remote Similarity 0.6296 NPC604140
Remote Similarity 0.625 NPC285196
Remote Similarity 0.625 NPC217649
Remote Similarity 0.625 NPC611104
Remote Similarity 0.625 NPC88966
Remote Similarity 0.625 NPC25417
Remote Similarity 0.625 NPC134782
Remote Similarity 0.625 NPC196907
Remote Similarity 0.625 NPC109093
Remote Similarity 0.625 NPC5326
Remote Similarity 0.625 NPC102413
Remote Similarity 0.625 NPC16772
Remote Similarity 0.625 NPC8793
Remote Similarity 0.625 NPC135194
Remote Similarity 0.625 NPC1813
Remote Similarity 0.625 NPC154245

Drug Structure

External Identifiers

TTD   DIB012801
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  184.15
ALogP  -0.9699
MLogP  2.45
XLogP  4.359
HDA  2
HBD  1
Rotatable Bonds  10
TPSA  37.3
RO5 Violation  0