Drug Information

Drug ID:  NPD711
Drug Name:  nitecapone
Molecular Formula:  C12H11NO6
Canonical SMILES:  CC(=O)C(=Cc1cc(O)c(c(c1)N(=O)=O)O)C(=O)C
Standard InCHI:  InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
Standard InCHIKey:  UPMRZALMHVUCIN-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD711

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 0.8345 NPC317872
Intermediate Similarity 0.7099 NPC315829
Intermediate Similarity 0.7045 NPC98416
Remote Similarity 0.6888 NPC471531
Remote Similarity 0.6875 NPC314252
Remote Similarity 0.6875 NPC280382
Remote Similarity 0.6846 NPC321869
Remote Similarity 0.6752 NPC313466
Remote Similarity 0.675 NPC126637
Remote Similarity 0.675 NPC43218
Remote Similarity 0.6738 NPC79672
Remote Similarity 0.6738 NPC52087
Remote Similarity 0.6712 NPC51698
Remote Similarity 0.671 NPC321561
Remote Similarity 0.6647 NPC72291
Remote Similarity 0.6645 NPC314278
Remote Similarity 0.6607 NPC241392
Remote Similarity 0.6599 NPC471532
Remote Similarity 0.6597 NPC44836
Remote Similarity 0.6582 NPC477825
Remote Similarity 0.6575 NPC9336
Remote Similarity 0.6564 NPC181526
Remote Similarity 0.6561 NPC16031
Remote Similarity 0.6561 NPC145888
Remote Similarity 0.6561 NPC161593
Remote Similarity 0.6528 NPC1075
Remote Similarity 0.6528 NPC1786
Remote Similarity 0.6528 NPC294902
Remote Similarity 0.6524 NPC314113
Remote Similarity 0.6507 NPC255721
Remote Similarity 0.6503 NPC272375
Remote Similarity 0.65 NPC88667
Remote Similarity 0.6485 NPC301702
Remote Similarity 0.6482 NPC477827
Remote Similarity 0.6482 NPC477826
Remote Similarity 0.6467 NPC222982
Remote Similarity 0.6436 NPC477828
Remote Similarity 0.6429 NPC474815
Remote Similarity 0.6425 NPC310894
Remote Similarity 0.6424 NPC277394
Remote Similarity 0.6424 NPC299252
Remote Similarity 0.6424 NPC61062
Remote Similarity 0.6419 NPC226250
Remote Similarity 0.6419 NPC297657
Remote Similarity 0.6414 NPC19149
Remote Similarity 0.6407 NPC323798
Remote Similarity 0.64 NPC142599
Remote Similarity 0.6389 NPC225381
Remote Similarity 0.6389 NPC256838
Remote Similarity 0.6382 NPC150919
Remote Similarity 0.6376 NPC146422
Remote Similarity 0.6374 NPC40209
Remote Similarity 0.6364 NPC57105
Remote Similarity 0.6341 NPC159722
Remote Similarity 0.6333 NPC95381
Remote Similarity 0.6319 NPC311660
Remote Similarity 0.6318 NPC470481
Remote Similarity 0.6318 NPC91234
Remote Similarity 0.6318 NPC470482
Remote Similarity 0.6316 NPC144691
Remote Similarity 0.6307 NPC231862
Remote Similarity 0.6306 NPC18984
Remote Similarity 0.6306 NPC160900
Remote Similarity 0.6306 NPC106659
Remote Similarity 0.6306 NPC229084
Remote Similarity 0.6298 NPC477185
Remote Similarity 0.6294 NPC163829
Remote Similarity 0.6291 NPC328593
Remote Similarity 0.6291 NPC33749
Remote Similarity 0.6291 NPC261453
Remote Similarity 0.628 NPC6913
Remote Similarity 0.6265 NPC47986
Remote Similarity 0.6263 NPC158551
Remote Similarity 0.6258 NPC252817
Remote Similarity 0.625 NPC171882
Remote Similarity 0.625 NPC121510
Remote Similarity 0.625 NPC233669
Remote Similarity 0.625 NPC474967
Remote Similarity 0.625 NPC85661
Remote Similarity 0.6244 NPC182853
Remote Similarity 0.6242 NPC316574
Remote Similarity 0.6242 NPC222084
Remote Similarity 0.6242 NPC286573
Remote Similarity 0.6241 NPC107522
Remote Similarity 0.6236 NPC204867
Remote Similarity 0.6234 NPC85276
Remote Similarity 0.6225 NPC148969
Remote Similarity 0.6225 NPC322735
Remote Similarity 0.6218 NPC170333
Remote Similarity 0.6218 NPC158949
Remote Similarity 0.6218 NPC470023
Remote Similarity 0.6212 NPC133156
Remote Similarity 0.6209 NPC281277
Remote Similarity 0.62 NPC46679
Remote Similarity 0.6196 NPC302171
Remote Similarity 0.6196 NPC477187
Remote Similarity 0.6196 NPC300020
Remote Similarity 0.6196 NPC33338
Remote Similarity 0.6194 NPC241634
Remote Similarity 0.619 NPC66518
Remote Similarity 0.6186 NPC470021
Remote Similarity 0.6184 NPC217472
Remote Similarity 0.6184 NPC329190
Remote Similarity 0.6181 NPC223393
Remote Similarity 0.6178 NPC268348
Remote Similarity 0.6176 NPC2905
Remote Similarity 0.617 NPC313886
Remote Similarity 0.6169 NPC65791
Remote Similarity 0.6169 NPC471561
Remote Similarity 0.6167 NPC314861
Remote Similarity 0.6165 NPC134702
Remote Similarity 0.6159 NPC131530
Remote Similarity 0.6154 NPC118522
Remote Similarity 0.6154 NPC169207
Remote Similarity 0.6154 NPC115627
Remote Similarity 0.6154 NPC109955
Remote Similarity 0.6146 NPC240684
Remote Similarity 0.6145 NPC166667
Remote Similarity 0.6144 NPC160179
Remote Similarity 0.6139 NPC86900
Remote Similarity 0.6139 NPC114298
Remote Similarity 0.6133 NPC329358
Remote Similarity 0.6129 NPC107588
Remote Similarity 0.6129 NPC164706
Remote Similarity 0.6129 NPC122009
Remote Similarity 0.6129 NPC70744
Remote Similarity 0.6129 NPC137537
Remote Similarity 0.6129 NPC203124
Remote Similarity 0.6129 NPC309434
Remote Similarity 0.6129 NPC272471
Remote Similarity 0.6125 NPC318965
Remote Similarity 0.6125 NPC197832
Remote Similarity 0.6124 NPC235628
Remote Similarity 0.612 NPC73280
Remote Similarity 0.6119 NPC90185
Remote Similarity 0.6115 NPC109083
Remote Similarity 0.6115 NPC14007
Remote Similarity 0.6115 NPC269843
Remote Similarity 0.6115 NPC60962
Remote Similarity 0.6115 NPC294361
Remote Similarity 0.6115 NPC473051
Remote Similarity 0.6115 NPC189844
Remote Similarity 0.6115 NPC473050
Remote Similarity 0.6115 NPC224814
Remote Similarity 0.6115 NPC236520
Remote Similarity 0.6111 NPC131587
Remote Similarity 0.6108 NPC315631
Remote Similarity 0.6108 NPC9475
Remote Similarity 0.6101 NPC164778
Remote Similarity 0.6101 NPC306100
Remote Similarity 0.6101 NPC257976
Remote Similarity 0.6101 NPC4181
Remote Similarity 0.6101 NPC242372
Remote Similarity 0.6099 NPC181709
Remote Similarity 0.6098 NPC290227
Remote Similarity 0.6096 NPC68269
Remote Similarity 0.6096 NPC196479
Remote Similarity 0.609 NPC268572
Remote Similarity 0.609 NPC117759
Remote Similarity 0.6089 NPC475983
Remote Similarity 0.6087 NPC276014
Remote Similarity 0.6082 NPC125852
Remote Similarity 0.6075 NPC287152
Remote Similarity 0.6074 NPC304622
Remote Similarity 0.6065 NPC283468
Remote Similarity 0.6065 NPC278652
Remote Similarity 0.6065 NPC39793
Remote Similarity 0.6062 NPC205946
Remote Similarity 0.6062 NPC273686
Remote Similarity 0.6062 NPC312404
Remote Similarity 0.6057 NPC184161
Remote Similarity 0.6056 NPC139506
Remote Similarity 0.6056 NPC292143
Remote Similarity 0.6054 NPC120719
Remote Similarity 0.6054 NPC471511
Remote Similarity 0.6051 NPC202474
Remote Similarity 0.605 NPC473422
Remote Similarity 0.605 NPC38961
Remote Similarity 0.6049 NPC123228
Remote Similarity 0.6049 NPC5018
Remote Similarity 0.6049 NPC151167
Remote Similarity 0.6049 NPC276466
Remote Similarity 0.6049 NPC114468
Remote Similarity 0.6049 NPC123722
Remote Similarity 0.6043 NPC298320
Remote Similarity 0.604 NPC76327
Remote Similarity 0.6039 NPC4665
Remote Similarity 0.6039 NPC278102
Remote Similarity 0.6037 NPC308885
Remote Similarity 0.6037 NPC255550
Remote Similarity 0.6029 NPC295479
Remote Similarity 0.6029 NPC220241
Remote Similarity 0.6027 NPC110764
Remote Similarity 0.6026 NPC229353
Remote Similarity 0.6026 NPC275519
Remote Similarity 0.6025 NPC67951
Remote Similarity 0.602 NPC161804
Remote Similarity 0.6019 NPC148391
Remote Similarity 0.6013 NPC204466
Remote Similarity 0.6013 NPC470848

Drug Structure

External Identifiers

TTD   DIB004715
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  265.06
ALogP  -0.4961
MLogP  2.01
XLogP  2.523
HDA  2
HBD  2
Rotatable Bonds  9
TPSA  117.74
RO5 Violation  0