Drug Information

Drug ID:  NPD633
Drug Name:  Undecanoate
Molecular Formula:  C11H22O2
Canonical SMILES:  CCCCCCCCCCC(=O)O
Standard InCHI:  "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)"
Standard InCHIKey:  ZDPHROOEEOARMN-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD633

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 NPC605210
High Similarity 1.0 NPC96146
High Similarity 1.0 NPC19047
High Similarity 1.0 NPC72394
High Similarity 1.0 NPC604218
High Similarity 1.0 NPC261080
High Similarity 1.0 NPC608084
High Similarity 1.0 NPC258000
High Similarity 1.0 NPC37132
High Similarity 1.0 NPC92656
High Similarity 1.0 NPC602184
High Similarity 1.0 NPC605254
High Similarity 1.0 NPC603559
High Similarity 1.0 NPC171382
High Similarity 1.0 NPC165208
High Similarity 1.0 NPC52607
High Similarity 1.0 NPC301696
High Similarity 1.0 NPC196924
High Similarity 1.0 NPC307783
High Similarity 1.0 NPC154186
High Similarity 1.0 NPC149184
High Similarity 1.0 NPC602818
High Similarity 1.0 NPC115061
High Similarity 1.0 NPC42926
High Similarity 1.0 NPC236566
High Similarity 1.0 NPC611698
High Similarity 1.0 NPC251059
High Similarity 1.0 NPC300228
High Similarity 1.0 NPC283274
High Similarity 1.0 NPC32021
High Similarity 1.0 NPC165967
High Similarity 1.0 NPC14227
High Similarity 1.0 NPC576959
High Similarity 1.0 NPC590628
High Similarity 0.95 NPC155263
High Similarity 0.85 NPC214610
High Similarity 0.85 NPC118968
High Similarity 0.85 NPC52334
High Similarity 0.85 NPC183424
High Similarity 0.85 NPC52290
High Similarity 0.85 NPC294085
High Similarity 0.85 NPC181399
High Similarity 0.85 NPC530877
High Similarity 0.85 NPC535934
High Similarity 0.85 NPC564299
High Similarity 0.85 NPC607179
High Similarity 0.85 NPC611942
Intermediate Similarity 0.8095 NPC175342
Intermediate Similarity 0.8095 NPC124318
Intermediate Similarity 0.8 NPC268826
Intermediate Similarity 0.8 NPC146197
Intermediate Similarity 0.8 NPC91620
Intermediate Similarity 0.7692 NPC199379
Intermediate Similarity 0.7692 NPC36881
Intermediate Similarity 0.7692 NPC289536
Intermediate Similarity 0.7692 NPC604933
Intermediate Similarity 0.7692 NPC43360
Intermediate Similarity 0.7692 NPC143827
Intermediate Similarity 0.7692 NPC36061
Intermediate Similarity 0.7692 NPC24340
Intermediate Similarity 0.7692 NPC69510
Intermediate Similarity 0.7692 NPC28878
Intermediate Similarity 0.7692 NPC77272
Intermediate Similarity 0.7692 NPC8219
Intermediate Similarity 0.7692 NPC189634
Intermediate Similarity 0.7692 NPC120649
Intermediate Similarity 0.7692 NPC237837
Intermediate Similarity 0.7692 NPC257978
Intermediate Similarity 0.7692 NPC290563
Intermediate Similarity 0.7692 NPC139029
Intermediate Similarity 0.7692 NPC139588
Intermediate Similarity 0.7692 NPC109266
Intermediate Similarity 0.7692 NPC16311
Intermediate Similarity 0.7692 NPC236592
Intermediate Similarity 0.7692 NPC48918
Intermediate Similarity 0.7692 NPC115124
Intermediate Similarity 0.7692 NPC281972
Intermediate Similarity 0.7692 NPC151250
Intermediate Similarity 0.7692 NPC288651
Intermediate Similarity 0.7692 NPC126750
Intermediate Similarity 0.7692 NPC53254
Intermediate Similarity 0.7692 NPC327861
Intermediate Similarity 0.7692 NPC182767
Intermediate Similarity 0.7692 NPC187347
Intermediate Similarity 0.7692 NPC236119
Intermediate Similarity 0.7692 NPC237641
Intermediate Similarity 0.7692 NPC240731
Intermediate Similarity 0.7692 NPC611845
Intermediate Similarity 0.7692 NPC114627
Intermediate Similarity 0.7692 NPC220352
Intermediate Similarity 0.7692 NPC269301
Intermediate Similarity 0.7692 NPC308088
Intermediate Similarity 0.7692 NPC261874
Intermediate Similarity 0.7692 NPC87564
Intermediate Similarity 0.7692 NPC247835
Intermediate Similarity 0.7692 NPC13059
Intermediate Similarity 0.7692 NPC166441
Intermediate Similarity 0.7692 NPC195102
Intermediate Similarity 0.7692 NPC208674
Intermediate Similarity 0.7692 NPC107467
Intermediate Similarity 0.7692 NPC40071
Intermediate Similarity 0.7692 NPC311512
Intermediate Similarity 0.7692 NPC299515
Intermediate Similarity 0.7692 NPC179894
Intermediate Similarity 0.7692 NPC143716
Intermediate Similarity 0.7692 NPC492690
Intermediate Similarity 0.7692 NPC496486
Intermediate Similarity 0.7692 NPC505823
Intermediate Similarity 0.7692 NPC506628
Intermediate Similarity 0.7692 NPC513275
Intermediate Similarity 0.7692 NPC521052
Intermediate Similarity 0.7692 NPC523352
Intermediate Similarity 0.7692 NPC528311
Intermediate Similarity 0.7692 NPC540165
Intermediate Similarity 0.7692 NPC545437
Intermediate Similarity 0.7692 NPC547298
Intermediate Similarity 0.7692 NPC556218
Intermediate Similarity 0.7692 NPC559001
Intermediate Similarity 0.7692 NPC560800
Intermediate Similarity 0.7692 NPC564209
Intermediate Similarity 0.7692 NPC579146
Intermediate Similarity 0.7692 NPC583873
Intermediate Similarity 0.7692 NPC586506
Intermediate Similarity 0.7692 NPC591503
Intermediate Similarity 0.7692 NPC593138
Intermediate Similarity 0.7692 NPC593584
Intermediate Similarity 0.75 NPC93479
Intermediate Similarity 0.75 NPC174368
Intermediate Similarity 0.75 NPC86083
Intermediate Similarity 0.7407 NPC61803
Intermediate Similarity 0.7407 NPC601550
Intermediate Similarity 0.7407 NPC74845
Intermediate Similarity 0.7407 NPC604573
Intermediate Similarity 0.7407 NPC212428
Intermediate Similarity 0.7407 NPC181769
Intermediate Similarity 0.7407 NPC594571
Intermediate Similarity 0.7407 NPC317381
Intermediate Similarity 0.7407 NPC23333
Intermediate Similarity 0.7407 NPC610610
Intermediate Similarity 0.7407 NPC497048
Intermediate Similarity 0.7407 NPC502005
Intermediate Similarity 0.7407 NPC516024
Intermediate Similarity 0.7407 NPC528434
Intermediate Similarity 0.7407 NPC540855
Intermediate Similarity 0.7407 NPC551062
Intermediate Similarity 0.7407 NPC569679
Intermediate Similarity 0.7407 NPC582975
Intermediate Similarity 0.7407 NPC584741
Intermediate Similarity 0.7407 NPC587880
Intermediate Similarity 0.7407 NPC590561
Intermediate Similarity 0.7407 NPC595826
Intermediate Similarity 0.7407 NPC608694
Intermediate Similarity 0.7308 NPC185019
Intermediate Similarity 0.7308 NPC104729
Intermediate Similarity 0.7308 NPC605284
Intermediate Similarity 0.7308 NPC219485
Intermediate Similarity 0.7308 NPC524105
Intermediate Similarity 0.7308 NPC525990
Intermediate Similarity 0.7308 NPC546242
Intermediate Similarity 0.7308 NPC547234
Intermediate Similarity 0.7308 NPC580229
Intermediate Similarity 0.7308 NPC589256
Intermediate Similarity 0.7308 NPC596787
Intermediate Similarity 0.72 NPC7086
Intermediate Similarity 0.72 NPC172307
Intermediate Similarity 0.72 NPC55023
Intermediate Similarity 0.72 NPC21844
Intermediate Similarity 0.72 NPC65265
Intermediate Similarity 0.72 NPC74789
Intermediate Similarity 0.72 NPC65314
Intermediate Similarity 0.72 NPC555809
Intermediate Similarity 0.72 NPC584522
Intermediate Similarity 0.72 NPC597616
Intermediate Similarity 0.7143 NPC140604
Intermediate Similarity 0.7143 NPC186735
Intermediate Similarity 0.7143 NPC325266
Intermediate Similarity 0.7143 NPC13115
Intermediate Similarity 0.7143 NPC134782
Intermediate Similarity 0.7143 NPC87394
Intermediate Similarity 0.7143 NPC188732
Intermediate Similarity 0.7143 NPC20408
Intermediate Similarity 0.7143 NPC324004
Intermediate Similarity 0.7143 NPC169883
Intermediate Similarity 0.7143 NPC328497
Intermediate Similarity 0.7143 NPC293927
Intermediate Similarity 0.7143 NPC189646
Intermediate Similarity 0.7143 NPC104840
Intermediate Similarity 0.7143 NPC492359
Intermediate Similarity 0.7143 NPC502036
Intermediate Similarity 0.7143 NPC503962
Intermediate Similarity 0.7143 NPC504878
Intermediate Similarity 0.7143 NPC505474
Intermediate Similarity 0.7143 NPC532616
Intermediate Similarity 0.7143 NPC545341
Intermediate Similarity 0.7143 NPC602547
Intermediate Similarity 0.7143 NPC553960
Intermediate Similarity 0.7143 NPC561344
Intermediate Similarity 0.7143 NPC568051
Intermediate Similarity 0.7143 NPC574217
Intermediate Similarity 0.7143 NPC610603

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  186.16
ALogP  -2.4577
MLogP  2.45
XLogP  4.725
HDA  2
HBD  1
Rotatable Bonds  11
TPSA  37.3
RO5 Violation  0