Drug Information

Drug ID:  NPD9655
Drug Name:  Azelaic Acid
Molecular Formula:  C9H16O4
Canonical SMILES:  OC(=O)CCCCCCCC(=O)O
Standard InCHI:  "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)"
Standard InCHIKey:  BDJRBEYXGGNYIS-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9655

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 NPC214610
High Similarity 1.0 NPC118968
High Similarity 1.0 NPC52334
High Similarity 1.0 NPC183424
High Similarity 1.0 NPC52290
High Similarity 1.0 NPC294085
High Similarity 1.0 NPC181399
High Similarity 1.0 NPC530877
High Similarity 1.0 NPC535934
High Similarity 1.0 NPC564299
High Similarity 1.0 NPC607179
High Similarity 1.0 NPC611942
High Similarity 0.9412 NPC268826
High Similarity 0.9412 NPC91620
High Similarity 0.85 NPC605210
High Similarity 0.85 NPC96146
High Similarity 0.85 NPC19047
High Similarity 0.85 NPC72394
High Similarity 0.85 NPC604218
High Similarity 0.85 NPC261080
High Similarity 0.85 NPC608084
High Similarity 0.85 NPC258000
High Similarity 0.85 NPC37132
High Similarity 0.85 NPC92656
High Similarity 0.85 NPC602184
High Similarity 0.85 NPC605254
High Similarity 0.85 NPC603559
High Similarity 0.85 NPC171382
High Similarity 0.85 NPC165208
High Similarity 0.85 NPC52607
High Similarity 0.85 NPC301696
High Similarity 0.85 NPC196924
High Similarity 0.85 NPC307783
High Similarity 0.85 NPC154186
High Similarity 0.85 NPC149184
High Similarity 0.85 NPC602818
High Similarity 0.85 NPC115061
High Similarity 0.85 NPC42926
High Similarity 0.85 NPC236566
High Similarity 0.85 NPC611698
High Similarity 0.85 NPC251059
High Similarity 0.85 NPC300228
High Similarity 0.85 NPC283274
High Similarity 0.85 NPC32021
High Similarity 0.85 NPC165967
High Similarity 0.85 NPC14227
High Similarity 0.85 NPC576959
High Similarity 0.85 NPC590628
Intermediate Similarity 0.8333 NPC134782
Intermediate Similarity 0.8095 NPC604140
Intermediate Similarity 0.8 NPC155263
Intermediate Similarity 0.7727 NPC305693
Intermediate Similarity 0.7727 NPC539277
Intermediate Similarity 0.75 NPC175342
Intermediate Similarity 0.75 NPC124318
Intermediate Similarity 0.7391 NPC7086
Intermediate Similarity 0.7391 NPC172307
Intermediate Similarity 0.7391 NPC324126
Intermediate Similarity 0.7391 NPC602099
Intermediate Similarity 0.7391 NPC55023
Intermediate Similarity 0.7391 NPC21844
Intermediate Similarity 0.7391 NPC116610
Intermediate Similarity 0.7391 NPC307487
Intermediate Similarity 0.7391 NPC65265
Intermediate Similarity 0.7391 NPC74789
Intermediate Similarity 0.7391 NPC65314
Intermediate Similarity 0.7391 NPC517489
Intermediate Similarity 0.7391 NPC539859
Intermediate Similarity 0.7391 NPC555809
Intermediate Similarity 0.7391 NPC560948
Intermediate Similarity 0.7391 NPC562214
Intermediate Similarity 0.7391 NPC562676
Intermediate Similarity 0.7391 NPC573625
Intermediate Similarity 0.7391 NPC584522
Intermediate Similarity 0.7391 NPC588466
Intermediate Similarity 0.7391 NPC597184
Intermediate Similarity 0.7391 NPC597616
Intermediate Similarity 0.7391 NPC611531
Intermediate Similarity 0.7222 NPC18224
Intermediate Similarity 0.7222 NPC605647
Intermediate Similarity 0.7083 NPC158675
Intermediate Similarity 0.7083 NPC320311
Intermediate Similarity 0.7083 NPC23296
Intermediate Similarity 0.7083 NPC50457
Intermediate Similarity 0.7083 NPC246929
Intermediate Similarity 0.7083 NPC249285
Intermediate Similarity 0.7083 NPC207526
Intermediate Similarity 0.7083 NPC524329
Intermediate Similarity 0.7083 NPC540552
Intermediate Similarity 0.7083 NPC542327
Intermediate Similarity 0.7083 NPC551906
Intermediate Similarity 0.7083 NPC558311
Intermediate Similarity 0.7083 NPC559787
Intermediate Similarity 0.7083 NPC568536
Intermediate Similarity 0.7083 NPC604910
Intermediate Similarity 0.7083 NPC591748
Remote Similarity 0.6842 NPC93479
Remote Similarity 0.6842 NPC174368
Remote Similarity 0.6842 NPC86083
Remote Similarity 0.68 NPC168661
Remote Similarity 0.68 NPC151156
Remote Similarity 0.68 NPC152339
Remote Similarity 0.68 NPC55907
Remote Similarity 0.68 NPC177251
Remote Similarity 0.68 NPC220383
Remote Similarity 0.68 NPC129310
Remote Similarity 0.68 NPC318564
Remote Similarity 0.68 NPC34416
Remote Similarity 0.68 NPC146197
Remote Similarity 0.68 NPC314679
Remote Similarity 0.68 NPC185019
Remote Similarity 0.68 NPC104729
Remote Similarity 0.68 NPC605284
Remote Similarity 0.68 NPC19756
Remote Similarity 0.68 NPC219485
Remote Similarity 0.68 NPC509255
Remote Similarity 0.68 NPC524105
Remote Similarity 0.68 NPC525990
Remote Similarity 0.68 NPC546242
Remote Similarity 0.68 NPC547234
Remote Similarity 0.68 NPC563697
Remote Similarity 0.68 NPC566428
Remote Similarity 0.68 NPC580229
Remote Similarity 0.68 NPC589256
Remote Similarity 0.68 NPC590726
Remote Similarity 0.68 NPC596787
Remote Similarity 0.68 NPC598207
Remote Similarity 0.6667 NPC525304
Remote Similarity 0.6538 NPC199379
Remote Similarity 0.6538 NPC36881
Remote Similarity 0.6538 NPC289536
Remote Similarity 0.6538 NPC604933
Remote Similarity 0.6538 NPC43360
Remote Similarity 0.6538 NPC143827
Remote Similarity 0.6538 NPC36061
Remote Similarity 0.6538 NPC24340
Remote Similarity 0.6538 NPC69510
Remote Similarity 0.6538 NPC28878
Remote Similarity 0.6538 NPC77272
Remote Similarity 0.6538 NPC8219
Remote Similarity 0.6538 NPC189634
Remote Similarity 0.6538 NPC120649
Remote Similarity 0.6538 NPC237837
Remote Similarity 0.6538 NPC257978
Remote Similarity 0.6538 NPC290563
Remote Similarity 0.6538 NPC139029
Remote Similarity 0.6538 NPC139588
Remote Similarity 0.6538 NPC109266
Remote Similarity 0.6538 NPC16311
Remote Similarity 0.6538 NPC236592
Remote Similarity 0.6538 NPC48918
Remote Similarity 0.6538 NPC115124
Remote Similarity 0.6538 NPC281972
Remote Similarity 0.6538 NPC151250
Remote Similarity 0.6538 NPC288651
Remote Similarity 0.6538 NPC126750
Remote Similarity 0.6538 NPC53254
Remote Similarity 0.6538 NPC317832
Remote Similarity 0.6538 NPC327861
Remote Similarity 0.6538 NPC182767
Remote Similarity 0.6538 NPC187347
Remote Similarity 0.6538 NPC236119
Remote Similarity 0.6538 NPC237641
Remote Similarity 0.6538 NPC240731
Remote Similarity 0.6538 NPC611845
Remote Similarity 0.6538 NPC114627
Remote Similarity 0.6538 NPC220352
Remote Similarity 0.6538 NPC269301
Remote Similarity 0.6538 NPC308088
Remote Similarity 0.6538 NPC261874
Remote Similarity 0.6538 NPC87564
Remote Similarity 0.6538 NPC324756
Remote Similarity 0.6538 NPC247835
Remote Similarity 0.6538 NPC323120
Remote Similarity 0.6538 NPC20120
Remote Similarity 0.6538 NPC13059
Remote Similarity 0.6538 NPC166441
Remote Similarity 0.6538 NPC327262
Remote Similarity 0.6538 NPC195102
Remote Similarity 0.6538 NPC317132
Remote Similarity 0.6538 NPC208674
Remote Similarity 0.6538 NPC107467
Remote Similarity 0.6538 NPC40071
Remote Similarity 0.6538 NPC316713
Remote Similarity 0.6538 NPC311512
Remote Similarity 0.6538 NPC299515
Remote Similarity 0.6538 NPC179894
Remote Similarity 0.6538 NPC491220
Remote Similarity 0.6538 NPC143716
Remote Similarity 0.6538 NPC492690
Remote Similarity 0.6538 NPC496486
Remote Similarity 0.6538 NPC497994
Remote Similarity 0.6538 NPC500992
Remote Similarity 0.6538 NPC505823
Remote Similarity 0.6538 NPC506628
Remote Similarity 0.6538 NPC512293
Remote Similarity 0.6538 NPC513275
Remote Similarity 0.6538 NPC520433
Remote Similarity 0.6538 NPC521052
Remote Similarity 0.6538 NPC523352

Drug Structure

External Identifiers

TTD   DAP000889
DrugBank   DB00548
ChEMBL   CHEMBL1238
IUPHAR/BPS   7484
PharmaGKB   PA164754850
KEGG Drug   D03034
PubChem CID   2266
ChEBI   48131
CAS Number  123-99-9

Drug Properties

Molecular Weight  188.1
ALogP  -1.85
MLogP  2.01
XLogP  1.713
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  74.6
RO5 Violation  0