Drug Information

Drug ID:  NPD689
Drug Name:  KYN-54
Molecular Formula:  C12H10O3
Canonical SMILES:  O=C1C=C(C(O1)O)/C=C/c1ccccc1
Standard InCHI:  InChI=1S/C12H10O3/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9/h1-8,12,14H/b7-6+
Standard InCHIKey:  BRSGPHVHVGTCQM-VOTSOKGWSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD689

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 0.8696 NPC30361
Intermediate Similarity 0.8462 NPC472319
Intermediate Similarity 0.8452 NPC176228
Intermediate Similarity 0.8353 NPC78517
Intermediate Similarity 0.8353 NPC167577
Intermediate Similarity 0.8214 NPC175393
Intermediate Similarity 0.8182 NPC127491
Intermediate Similarity 0.8182 NPC324835
Intermediate Similarity 0.8182 NPC308619
Intermediate Similarity 0.8161 NPC89950
Intermediate Similarity 0.8161 NPC303245
Intermediate Similarity 0.8118 NPC287790
Intermediate Similarity 0.8118 NPC3672
Intermediate Similarity 0.8095 NPC32203
Intermediate Similarity 0.8095 NPC206800
Intermediate Similarity 0.798 NPC91820
Intermediate Similarity 0.798 NPC82426
Intermediate Similarity 0.7978 NPC208183
Intermediate Similarity 0.7978 NPC243289
Intermediate Similarity 0.7865 NPC99240
Intermediate Similarity 0.7826 NPC169050
Intermediate Similarity 0.7826 NPC286608
Intermediate Similarity 0.7816 NPC50192
Intermediate Similarity 0.7753 NPC71795
Intermediate Similarity 0.7738 NPC155429
Intermediate Similarity 0.7692 NPC44546
Intermediate Similarity 0.766 NPC173443
Intermediate Similarity 0.7619 NPC43584
Intermediate Similarity 0.7609 NPC58616
Intermediate Similarity 0.7609 NPC53299
Intermediate Similarity 0.7596 NPC184633
Intermediate Similarity 0.759 NPC82770
Intermediate Similarity 0.759 NPC78954
Intermediate Similarity 0.759 NPC239931
Intermediate Similarity 0.7579 NPC213156
Intermediate Similarity 0.7579 NPC240108
Intermediate Similarity 0.7576 NPC135951
Intermediate Similarity 0.7576 NPC154517
Intermediate Similarity 0.757 NPC237366
Intermediate Similarity 0.7549 NPC280616
Intermediate Similarity 0.7549 NPC171831
Intermediate Similarity 0.7549 NPC242913
Intermediate Similarity 0.7547 NPC185840
Intermediate Similarity 0.75 NPC119631
Intermediate Similarity 0.75 NPC80115
Intermediate Similarity 0.7475 NPC270654
Intermediate Similarity 0.7453 NPC477247
Intermediate Similarity 0.7451 NPC304638
Intermediate Similarity 0.7447 NPC89377
Intermediate Similarity 0.7447 NPC96625
Intermediate Similarity 0.7423 NPC77273
Intermediate Similarity 0.7407 NPC474641
Intermediate Similarity 0.7404 NPC37115
Intermediate Similarity 0.7404 NPC477251
Intermediate Similarity 0.7404 NPC136962
Intermediate Similarity 0.7383 NPC470825
Intermediate Similarity 0.7368 NPC304760
Intermediate Similarity 0.7347 NPC23453
Intermediate Similarity 0.7333 NPC469894
Intermediate Similarity 0.7333 NPC277788
Intermediate Similarity 0.7333 NPC170484
Intermediate Similarity 0.7327 NPC171843
Intermediate Similarity 0.7308 NPC472919
Intermediate Similarity 0.7292 NPC220893
Intermediate Similarity 0.7264 NPC114741
Intermediate Similarity 0.7264 NPC182549
Intermediate Similarity 0.7255 NPC253746
Intermediate Similarity 0.7253 NPC121800
Intermediate Similarity 0.7248 NPC87069
Intermediate Similarity 0.7238 NPC472315
Intermediate Similarity 0.7238 NPC51174
Intermediate Similarity 0.7238 NPC475203
Intermediate Similarity 0.7238 NPC472316
Intermediate Similarity 0.7238 NPC474376
Intermediate Similarity 0.7222 NPC474314
Intermediate Similarity 0.7216 NPC185501
Intermediate Similarity 0.7212 NPC148060
Intermediate Similarity 0.7184 NPC94343
Intermediate Similarity 0.717 NPC472314
Intermediate Similarity 0.717 NPC260952
Intermediate Similarity 0.717 NPC20485
Intermediate Similarity 0.717 NPC156648
Intermediate Similarity 0.717 NPC475465
Intermediate Similarity 0.7143 NPC127676
Intermediate Similarity 0.713 NPC476003
Intermediate Similarity 0.713 NPC323007
Intermediate Similarity 0.7129 NPC276775
Intermediate Similarity 0.7129 NPC92754
Intermediate Similarity 0.7129 NPC249912
Intermediate Similarity 0.7111 NPC66655
Intermediate Similarity 0.7103 NPC206341
Intermediate Similarity 0.7103 NPC281604
Intermediate Similarity 0.7097 NPC323103
Intermediate Similarity 0.7097 NPC103387
Intermediate Similarity 0.7093 NPC169222
Intermediate Similarity 0.7093 NPC16190
Intermediate Similarity 0.7093 NPC235059
Intermediate Similarity 0.7064 NPC158282
Intermediate Similarity 0.7064 NPC234376
Intermediate Similarity 0.7059 NPC225060
Intermediate Similarity 0.7059 NPC78701
Intermediate Similarity 0.7059 NPC35448
Intermediate Similarity 0.7043 NPC476872
Intermediate Similarity 0.7043 NPC229600
Intermediate Similarity 0.7037 NPC79543
Intermediate Similarity 0.7021 NPC270507
Intermediate Similarity 0.7009 NPC470815
Intermediate Similarity 0.7 NPC477245
Intermediate Similarity 0.7 NPC265002
Intermediate Similarity 0.7 NPC477246
Remote Similarity 0.699 NPC98911
Remote Similarity 0.699 NPC472318
Remote Similarity 0.699 NPC118343
Remote Similarity 0.699 NPC146351
Remote Similarity 0.6989 NPC117180
Remote Similarity 0.6983 NPC11724
Remote Similarity 0.6981 NPC37714
Remote Similarity 0.6981 NPC152384
Remote Similarity 0.6975 NPC474476
Remote Similarity 0.6972 NPC183700
Remote Similarity 0.6972 NPC260818
Remote Similarity 0.6966 NPC108218
Remote Similarity 0.6952 NPC469527
Remote Similarity 0.6952 NPC234305
Remote Similarity 0.6952 NPC160382
Remote Similarity 0.6944 NPC469511
Remote Similarity 0.6932 NPC326200
Remote Similarity 0.6932 NPC208302
Remote Similarity 0.6931 NPC130398
Remote Similarity 0.6931 NPC81010
Remote Similarity 0.6931 NPC32977
Remote Similarity 0.6923 NPC42211
Remote Similarity 0.6923 NPC70624
Remote Similarity 0.6923 NPC52097
Remote Similarity 0.6915 NPC87299
Remote Similarity 0.6915 NPC99394
Remote Similarity 0.6915 NPC103326
Remote Similarity 0.6915 NPC329319
Remote Similarity 0.6909 NPC321852
Remote Similarity 0.6909 NPC139946
Remote Similarity 0.6907 NPC194326
Remote Similarity 0.6903 NPC128249
Remote Similarity 0.6893 NPC210529
Remote Similarity 0.6893 NPC175852
Remote Similarity 0.6893 NPC160548
Remote Similarity 0.6887 NPC2518
Remote Similarity 0.6882 NPC309279
Remote Similarity 0.6882 NPC127343
Remote Similarity 0.6875 NPC306740
Remote Similarity 0.6875 NPC217472
Remote Similarity 0.6875 NPC29607
Remote Similarity 0.6875 NPC294134
Remote Similarity 0.6869 NPC26224
Remote Similarity 0.6869 NPC62765
Remote Similarity 0.6863 NPC257182
Remote Similarity 0.6863 NPC246679
Remote Similarity 0.6847 NPC272524
Remote Similarity 0.6847 NPC17693
Remote Similarity 0.6842 NPC285773
Remote Similarity 0.6842 NPC65791
Remote Similarity 0.6842 NPC172984
Remote Similarity 0.6833 NPC267733
Remote Similarity 0.6833 NPC276047
Remote Similarity 0.6822 NPC227255
Remote Similarity 0.6822 NPC288760
Remote Similarity 0.6818 NPC264784
Remote Similarity 0.6814 NPC296526
Remote Similarity 0.6809 NPC165212
Remote Similarity 0.6807 NPC145287
Remote Similarity 0.68 NPC317645
Remote Similarity 0.6796 NPC253423
Remote Similarity 0.6796 NPC133135
Remote Similarity 0.6796 NPC289201
Remote Similarity 0.6796 NPC325499
Remote Similarity 0.6796 NPC251579
Remote Similarity 0.6792 NPC301943
Remote Similarity 0.6792 NPC474365
Remote Similarity 0.6792 NPC89886
Remote Similarity 0.6792 NPC179686
Remote Similarity 0.6789 NPC474364
Remote Similarity 0.6789 NPC85493
Remote Similarity 0.6786 NPC95381
Remote Similarity 0.6786 NPC474363
Remote Similarity 0.6786 NPC153053
Remote Similarity 0.6782 NPC311343
Remote Similarity 0.6777 NPC471882
Remote Similarity 0.6777 NPC230331
Remote Similarity 0.6777 NPC471881
Remote Similarity 0.6777 NPC173150
Remote Similarity 0.6777 NPC35288
Remote Similarity 0.6777 NPC45224
Remote Similarity 0.6777 NPC156692
Remote Similarity 0.6771 NPC304538
Remote Similarity 0.6771 NPC267704
Remote Similarity 0.6765 NPC473347
Remote Similarity 0.6762 NPC469481
Remote Similarity 0.6754 NPC470820
Remote Similarity 0.675 NPC126991
Remote Similarity 0.675 NPC83218
Remote Similarity 0.6748 NPC17567

Drug Structure

External Identifiers

TTD   DIB011108
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  202.06
ALogP  0.2141
MLogP  2.45
XLogP  3.882
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  46.53
RO5 Violation  0