Drug Information

Drug ID:  NPD447
Drug Name:  ALS-886
Molecular Formula:  C11H10O6
Canonical SMILES:  CC(=O)Oc1c(cccc1C(=O)O)OC(=O)C
Standard InCHI:  InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
Standard InCHIKey:  NYIZXMGNIUSNKL-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD447

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 0.9127 NPC311219
High Similarity 0.8923 NPC71525
High Similarity 0.8759 NPC207516
High Similarity 0.874 NPC230951
High Similarity 0.8667 NPC295406
High Similarity 0.8667 NPC289572
High Similarity 0.8667 NPC200422
High Similarity 0.8667 NPC157478
High Similarity 0.8647 NPC261759
High Similarity 0.8611 NPC285527
High Similarity 0.8611 NPC106334
High Similarity 0.8582 NPC285776
High Similarity 0.8582 NPC258307
High Similarity 0.8552 NPC213382
High Similarity 0.8552 NPC164527
High Similarity 0.854 NPC229638
High Similarity 0.854 NPC254832
High Similarity 0.854 NPC204257
High Similarity 0.854 NPC71108
High Similarity 0.854 NPC176102
High Similarity 0.854 NPC267539
High Similarity 0.854 NPC29317
High Similarity 0.8531 NPC85734
High Similarity 0.8531 NPC32058
High Similarity 0.8504 NPC240664
Intermediate Similarity 0.8489 NPC233780
Intermediate Similarity 0.8485 NPC4164
Intermediate Similarity 0.8478 NPC160425
Intermediate Similarity 0.8472 NPC46941
Intermediate Similarity 0.8467 NPC155098
Intermediate Similarity 0.8456 NPC111888
Intermediate Similarity 0.845 NPC260837
Intermediate Similarity 0.8414 NPC55327
Intermediate Similarity 0.8403 NPC209278
Intermediate Similarity 0.8394 NPC283823
Intermediate Similarity 0.8394 NPC159418
Intermediate Similarity 0.8392 NPC59551
Intermediate Similarity 0.8392 NPC113397
Intermediate Similarity 0.8389 NPC472453
Intermediate Similarity 0.8378 NPC475895
Intermediate Similarity 0.8369 NPC326065
Intermediate Similarity 0.8359 NPC217423
Intermediate Similarity 0.8356 NPC200221
Intermediate Similarity 0.8356 NPC294502
Intermediate Similarity 0.8346 NPC188907
Intermediate Similarity 0.8333 NPC262282
Intermediate Similarity 0.8322 NPC134975
Intermediate Similarity 0.8311 NPC199773
Intermediate Similarity 0.8299 NPC225129
Intermediate Similarity 0.8295 NPC94637
Intermediate Similarity 0.8295 NPC124916
Intermediate Similarity 0.8288 NPC107636
Intermediate Similarity 0.8286 NPC110899
Intermediate Similarity 0.8286 NPC62907
Intermediate Similarity 0.8286 NPC112068
Intermediate Similarity 0.8286 NPC95679
Intermediate Similarity 0.8286 NPC25305
Intermediate Similarity 0.8286 NPC125417
Intermediate Similarity 0.8284 NPC154275
Intermediate Similarity 0.8281 NPC128825
Intermediate Similarity 0.8278 NPC287458
Intermediate Similarity 0.8271 NPC265910
Intermediate Similarity 0.8271 NPC91475
Intermediate Similarity 0.8271 NPC6888
Intermediate Similarity 0.8271 NPC145134
Intermediate Similarity 0.8271 NPC4012
Intermediate Similarity 0.8267 NPC54928
Intermediate Similarity 0.8255 NPC298802
Intermediate Similarity 0.8252 NPC299154
Intermediate Similarity 0.8248 NPC141549
Intermediate Similarity 0.8244 NPC307253
Intermediate Similarity 0.8243 NPC475076
Intermediate Similarity 0.8243 NPC149614
Intermediate Similarity 0.8239 NPC50823
Intermediate Similarity 0.8235 NPC473019
Intermediate Similarity 0.8235 NPC238309
Intermediate Similarity 0.8231 NPC474648
Intermediate Similarity 0.8231 NPC328459
Intermediate Similarity 0.8231 NPC90522
Intermediate Similarity 0.8224 NPC130955
Intermediate Similarity 0.8224 NPC98892
Intermediate Similarity 0.8219 NPC61871
Intermediate Similarity 0.8219 NPC12200
Intermediate Similarity 0.8219 NPC55557
Intermediate Similarity 0.8219 NPC30647
Intermediate Similarity 0.8219 NPC168803
Intermediate Similarity 0.8219 NPC83975
Intermediate Similarity 0.8214 NPC77955
Intermediate Similarity 0.8212 NPC108456
Intermediate Similarity 0.8207 NPC472917
Intermediate Similarity 0.82 NPC286052
Intermediate Similarity 0.82 NPC471800
Intermediate Similarity 0.8194 NPC473090
Intermediate Similarity 0.8188 NPC470160
Intermediate Similarity 0.8188 NPC60972
Intermediate Similarity 0.8188 NPC289968
Intermediate Similarity 0.8188 NPC39732
Intermediate Similarity 0.8188 NPC75069
Intermediate Similarity 0.8188 NPC50763
Intermediate Similarity 0.8176 NPC29231
Intermediate Similarity 0.8176 NPC306821
Intermediate Similarity 0.8176 NPC179183
Intermediate Similarity 0.8176 NPC96501
Intermediate Similarity 0.8176 NPC45873
Intermediate Similarity 0.8175 NPC299010
Intermediate Similarity 0.8175 NPC278787
Intermediate Similarity 0.8175 NPC7569
Intermediate Similarity 0.8175 NPC298268
Intermediate Similarity 0.817 NPC303565
Intermediate Similarity 0.8168 NPC474874
Intermediate Similarity 0.8168 NPC72977
Intermediate Similarity 0.8163 NPC272721
Intermediate Similarity 0.8163 NPC195202
Intermediate Similarity 0.8163 NPC196277
Intermediate Similarity 0.8163 NPC43669
Intermediate Similarity 0.8163 NPC183236
Intermediate Similarity 0.8154 NPC205502
Intermediate Similarity 0.8151 NPC308799
Intermediate Similarity 0.814 NPC312800
Intermediate Similarity 0.8138 NPC142165
Intermediate Similarity 0.8138 NPC213900
Intermediate Similarity 0.8134 NPC193805
Intermediate Similarity 0.8133 NPC88645
Intermediate Similarity 0.8133 NPC167091
Intermediate Similarity 0.8133 NPC206238
Intermediate Similarity 0.8133 NPC186507
Intermediate Similarity 0.8133 NPC472915
Intermediate Similarity 0.8133 NPC292214
Intermediate Similarity 0.8133 NPC271779
Intermediate Similarity 0.8129 NPC288743
Intermediate Similarity 0.8129 NPC287533
Intermediate Similarity 0.8125 NPC81808
Intermediate Similarity 0.8125 NPC124467
Intermediate Similarity 0.8125 NPC214919
Intermediate Similarity 0.8121 NPC208043
Intermediate Similarity 0.8121 NPC31363
Intermediate Similarity 0.8121 NPC474663
Intermediate Similarity 0.8121 NPC226973
Intermediate Similarity 0.8121 NPC198615
Intermediate Similarity 0.8121 NPC308451
Intermediate Similarity 0.8121 NPC251110
Intermediate Similarity 0.8121 NPC117579
Intermediate Similarity 0.812 NPC46634
Intermediate Similarity 0.8116 NPC324488
Intermediate Similarity 0.8108 NPC216318
Intermediate Similarity 0.8108 NPC259713
Intermediate Similarity 0.8108 NPC17286
Intermediate Similarity 0.8108 NPC473091
Intermediate Similarity 0.8108 NPC52005
Intermediate Similarity 0.8108 NPC223579
Intermediate Similarity 0.8108 NPC159103
Intermediate Similarity 0.8108 NPC183950
Intermediate Similarity 0.8108 NPC287101
Intermediate Similarity 0.8108 NPC296197
Intermediate Similarity 0.8108 NPC137062
Intermediate Similarity 0.8105 NPC47623
Intermediate Similarity 0.8105 NPC200594
Intermediate Similarity 0.8099 NPC332594
Intermediate Similarity 0.8095 NPC62536
Intermediate Similarity 0.8095 NPC77378
Intermediate Similarity 0.8095 NPC93034
Intermediate Similarity 0.8095 NPC33265
Intermediate Similarity 0.8095 NPC61284
Intermediate Similarity 0.8095 NPC119660
Intermediate Similarity 0.8095 NPC472969
Intermediate Similarity 0.8095 NPC139839
Intermediate Similarity 0.8095 NPC113428
Intermediate Similarity 0.8092 NPC37858
Intermediate Similarity 0.8088 NPC32163
Intermediate Similarity 0.8088 NPC181715
Intermediate Similarity 0.8088 NPC16651
Intermediate Similarity 0.8085 NPC472881
Intermediate Similarity 0.8082 NPC136278
Intermediate Similarity 0.8082 NPC70136
Intermediate Similarity 0.8082 NPC287275
Intermediate Similarity 0.8079 NPC255807
Intermediate Similarity 0.8079 NPC20541
Intermediate Similarity 0.8079 NPC20830
Intermediate Similarity 0.8079 NPC31018
Intermediate Similarity 0.8079 NPC2928
Intermediate Similarity 0.8079 NPC256612
Intermediate Similarity 0.8074 NPC224657
Intermediate Similarity 0.8071 NPC92830
Intermediate Similarity 0.8071 NPC45404
Intermediate Similarity 0.8069 NPC119663
Intermediate Similarity 0.8069 NPC254659
Intermediate Similarity 0.8067 NPC241498
Intermediate Similarity 0.8067 NPC212678
Intermediate Similarity 0.8067 NPC71334
Intermediate Similarity 0.8067 NPC161277
Intermediate Similarity 0.8067 NPC180234
Intermediate Similarity 0.8067 NPC257648
Intermediate Similarity 0.8067 NPC83508
Intermediate Similarity 0.8067 NPC275722
Intermediate Similarity 0.8067 NPC25270
Intermediate Similarity 0.8067 NPC120163
Intermediate Similarity 0.8067 NPC156222
Intermediate Similarity 0.8067 NPC101996
Intermediate Similarity 0.8067 NPC275836
Intermediate Similarity 0.8067 NPC162313

Drug Structure

External Identifiers

TTD   DIB012127
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  238.05
ALogP  -0.4022
MLogP  2.01
XLogP  2.141
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  89.9
RO5 Violation  0