Drug Information

Drug ID:  NPD405
Drug Name:  
Molecular Formula:  C10H6O3
Canonical SMILES:  O=C1C=CC(=O)c2c1c(O)ccc2
Standard InCHI:  InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
Standard InCHIKey:  KQPYUDDGWXQXHS-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD405

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 1.0 NPC108288
High Similarity 0.9643 NPC206778
High Similarity 0.9643 NPC285829
High Similarity 0.9554 NPC232178
High Similarity 0.9391 NPC307174
High Similarity 0.9231 NPC310540
High Similarity 0.9224 NPC300274
High Similarity 0.9145 NPC375356
High Similarity 0.913 NPC216297
High Similarity 0.913 NPC7151
High Similarity 0.913 NPC473662
High Similarity 0.9115 NPC477453
High Similarity 0.9076 NPC231774
High Similarity 0.9076 NPC51037
High Similarity 0.9076 NPC3224
High Similarity 0.9076 NPC306765
High Similarity 0.9027 NPC240163
High Similarity 0.9027 NPC161304
High Similarity 0.8992 NPC103540
High Similarity 0.8926 NPC237225
High Similarity 0.8926 NPC165257
High Similarity 0.8917 NPC96915
High Similarity 0.8909 NPC224584
High Similarity 0.8908 NPC142956
High Similarity 0.887 NPC125252
High Similarity 0.887 NPC269414
High Similarity 0.8852 NPC34414
High Similarity 0.8852 NPC146647
High Similarity 0.8818 NPC34715
High Similarity 0.878 NPC117609
High Similarity 0.877 NPC282923
High Similarity 0.877 NPC179898
High Similarity 0.876 NPC1991
High Similarity 0.875 NPC74507
High Similarity 0.875 NPC234890
High Similarity 0.8718 NPC233165
High Similarity 0.8718 NPC184579
High Similarity 0.871 NPC244699
High Similarity 0.8699 NPC99731
High Similarity 0.8655 NPC198336
High Similarity 0.8649 NPC141523
High Similarity 0.864 NPC242358
High Similarity 0.864 NPC246693
High Similarity 0.864 NPC110609
High Similarity 0.8632 NPC41567
High Similarity 0.8629 NPC136588
High Similarity 0.8629 NPC199253
High Similarity 0.8629 NPC55949
High Similarity 0.8629 NPC198305
High Similarity 0.8618 NPC48248
High Similarity 0.8609 NPC163154
High Similarity 0.8596 NPC231717
High Similarity 0.8595 NPC152525
High Similarity 0.8595 NPC173978
High Similarity 0.8595 NPC68756
High Similarity 0.8583 NPC244351
High Similarity 0.8583 NPC283514
High Similarity 0.8583 NPC217756
High Similarity 0.8571 NPC272454
High Similarity 0.8571 NPC159760
High Similarity 0.8571 NPC292665
High Similarity 0.8571 NPC179092
High Similarity 0.8571 NPC115188
High Similarity 0.8571 NPC222876
High Similarity 0.8571 NPC171968
High Similarity 0.8571 NPC26433
High Similarity 0.8571 NPC53896
High Similarity 0.8571 NPC35856
High Similarity 0.8571 NPC244994
High Similarity 0.8571 NPC178395
High Similarity 0.8571 NPC301987
High Similarity 0.856 NPC205992
High Similarity 0.8548 NPC278928
High Similarity 0.8537 NPC471530
High Similarity 0.8537 NPC473787
High Similarity 0.8512 NPC182646
High Similarity 0.8512 NPC477153
High Similarity 0.8504 NPC50924
High Similarity 0.85 NPC120545
Intermediate Similarity 0.8492 NPC309430
Intermediate Similarity 0.8492 NPC58685
Intermediate Similarity 0.8492 NPC70622
Intermediate Similarity 0.8482 NPC303264
Intermediate Similarity 0.848 NPC475741
Intermediate Similarity 0.848 NPC31799
Intermediate Similarity 0.8468 NPC767
Intermediate Similarity 0.8468 NPC247250
Intermediate Similarity 0.8468 NPC95537
Intermediate Similarity 0.8462 NPC312800
Intermediate Similarity 0.8455 NPC160499
Intermediate Similarity 0.8443 NPC265910
Intermediate Similarity 0.8443 NPC91475
Intermediate Similarity 0.8443 NPC236189
Intermediate Similarity 0.8438 NPC283088
Intermediate Similarity 0.8438 NPC22222
Intermediate Similarity 0.8438 NPC281513
Intermediate Similarity 0.843 NPC91478
Intermediate Similarity 0.843 NPC282577
Intermediate Similarity 0.843 NPC46634
Intermediate Similarity 0.8425 NPC225051
Intermediate Similarity 0.8425 NPC115458
Intermediate Similarity 0.8425 NPC294226
Intermediate Similarity 0.8425 NPC52407
Intermediate Similarity 0.8417 NPC190971
Intermediate Similarity 0.8413 NPC205360
Intermediate Similarity 0.8407 NPC100551
Intermediate Similarity 0.8393 NPC187913
Intermediate Similarity 0.839 NPC28169
Intermediate Similarity 0.8387 NPC470841
Intermediate Similarity 0.8372 NPC193358
Intermediate Similarity 0.8361 NPC135062
Intermediate Similarity 0.8359 NPC288089
Intermediate Similarity 0.8359 NPC44437
Intermediate Similarity 0.8346 NPC477406
Intermediate Similarity 0.8333 NPC31539
Intermediate Similarity 0.8308 NPC238108
Intermediate Similarity 0.8306 NPC8745
Intermediate Similarity 0.8306 NPC49647
Intermediate Similarity 0.8306 NPC227741
Intermediate Similarity 0.8306 NPC295202
Intermediate Similarity 0.8306 NPC136342
Intermediate Similarity 0.8304 NPC163734
Intermediate Similarity 0.8295 NPC161632
Intermediate Similarity 0.8295 NPC80035
Intermediate Similarity 0.8293 NPC13238
Intermediate Similarity 0.8291 NPC276111
Intermediate Similarity 0.8291 NPC118288
Intermediate Similarity 0.8281 NPC254603
Intermediate Similarity 0.8268 NPC17083
Intermediate Similarity 0.8254 NPC92624
Intermediate Similarity 0.8244 NPC61590
Intermediate Similarity 0.8244 NPC173980
Intermediate Similarity 0.824 NPC181715
Intermediate Similarity 0.824 NPC45537
Intermediate Similarity 0.8235 NPC160199
Intermediate Similarity 0.8231 NPC141934
Intermediate Similarity 0.8231 NPC315275
Intermediate Similarity 0.8231 NPC474813
Intermediate Similarity 0.8231 NPC155211
Intermediate Similarity 0.8231 NPC272268
Intermediate Similarity 0.8226 NPC477454
Intermediate Similarity 0.8226 NPC131799
Intermediate Similarity 0.8226 NPC123506
Intermediate Similarity 0.8226 NPC240744
Intermediate Similarity 0.8226 NPC10926
Intermediate Similarity 0.8226 NPC167055
Intermediate Similarity 0.8217 NPC282780
Intermediate Similarity 0.8217 NPC166480
Intermediate Similarity 0.8211 NPC275145
Intermediate Similarity 0.8203 NPC17843
Intermediate Similarity 0.819 NPC114682
Intermediate Similarity 0.8189 NPC147757
Intermediate Similarity 0.8189 NPC259942
Intermediate Similarity 0.8182 NPC476477
Intermediate Similarity 0.8182 NPC306835
Intermediate Similarity 0.8182 NPC471602
Intermediate Similarity 0.8182 NPC256463
Intermediate Similarity 0.8182 NPC216312
Intermediate Similarity 0.8182 NPC295339
Intermediate Similarity 0.8182 NPC111422
Intermediate Similarity 0.8182 NPC260837
Intermediate Similarity 0.8182 NPC299405
Intermediate Similarity 0.8182 NPC29771
Intermediate Similarity 0.8175 NPC96024
Intermediate Similarity 0.8168 NPC305060
Intermediate Similarity 0.8168 NPC245923
Intermediate Similarity 0.8168 NPC53414
Intermediate Similarity 0.8168 NPC53206
Intermediate Similarity 0.8167 NPC184527
Intermediate Similarity 0.816 NPC473691
Intermediate Similarity 0.816 NPC15837
Intermediate Similarity 0.816 NPC254492
Intermediate Similarity 0.8158 NPC211439
Intermediate Similarity 0.8158 NPC226699
Intermediate Similarity 0.8154 NPC258502
Intermediate Similarity 0.8154 NPC72918
Intermediate Similarity 0.8145 NPC199273
Intermediate Similarity 0.8125 NPC93015
Intermediate Similarity 0.8125 NPC72669
Intermediate Similarity 0.8125 NPC474517
Intermediate Similarity 0.812 NPC42262
Intermediate Similarity 0.812 NPC32749
Intermediate Similarity 0.812 NPC327916
Intermediate Similarity 0.812 NPC147542
Intermediate Similarity 0.812 NPC241349
Intermediate Similarity 0.812 NPC37992
Intermediate Similarity 0.812 NPC220496
Intermediate Similarity 0.8115 NPC297186
Intermediate Similarity 0.8115 NPC165197
Intermediate Similarity 0.8115 NPC472046
Intermediate Similarity 0.811 NPC25736
Intermediate Similarity 0.8106 NPC4214
Intermediate Similarity 0.8106 NPC13715
Intermediate Similarity 0.8106 NPC416
Intermediate Similarity 0.8106 NPC61398
Intermediate Similarity 0.8099 NPC188814
Intermediate Similarity 0.8099 NPC161617
Intermediate Similarity 0.8099 NPC195262
Intermediate Similarity 0.8095 NPC72667
Intermediate Similarity 0.8092 NPC254847

Drug Structure

External Identifiers

TTD   DCL000443
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3806
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  174.03
ALogP  -0.7335
MLogP  2.23
XLogP  0.575
HDA  2
HBD  1
Rotatable Bonds  1
TPSA  54.37
RO5 Violation  0