Drug Information

Drug ID:  NPD722
Drug Name:  
Molecular Formula:  C12H12N2O3
Canonical SMILES:  OC(=O)c1ccc(cc1)OCCn1cncc1
Standard InCHI:  InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
Standard InCHIKey:  XQGZSYKGWHUSDH-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD722

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
Remote Similarity 0.6995 NPC242923
Remote Similarity 0.684 NPC477806
Remote Similarity 0.684 NPC477795
Remote Similarity 0.684 NPC477796
Remote Similarity 0.684 NPC477805
Remote Similarity 0.673 NPC54537
Remote Similarity 0.6683 NPC280638
Remote Similarity 0.6682 NPC12100
Remote Similarity 0.6622 NPC308906
Remote Similarity 0.6564 NPC323244
Remote Similarity 0.656 NPC113369
Remote Similarity 0.6518 NPC54066
Remote Similarity 0.6498 NPC193238
Remote Similarity 0.6477 NPC291189
Remote Similarity 0.6477 NPC69403
Remote Similarity 0.645 NPC328924
Remote Similarity 0.644 NPC214239
Remote Similarity 0.6426 NPC471614
Remote Similarity 0.6416 NPC17305
Remote Similarity 0.6413 NPC62995
Remote Similarity 0.6404 NPC221798
Remote Similarity 0.6336 NPC160666
Remote Similarity 0.6333 NPC475236
Remote Similarity 0.6325 NPC182222
Remote Similarity 0.6301 NPC150447
Remote Similarity 0.6298 NPC235194
Remote Similarity 0.6256 NPC210256
Remote Similarity 0.6256 NPC136924
Remote Similarity 0.625 NPC61779
Remote Similarity 0.6221 NPC476661
Remote Similarity 0.622 NPC295158
Remote Similarity 0.6207 NPC187145
Remote Similarity 0.6198 NPC17760
Remote Similarity 0.6197 NPC260434
Remote Similarity 0.6193 NPC476662
Remote Similarity 0.6179 NPC472435
Remote Similarity 0.6175 NPC2596
Remote Similarity 0.6174 NPC46970
Remote Similarity 0.6165 NPC315631
Remote Similarity 0.6162 NPC104854
Remote Similarity 0.6129 NPC127085
Remote Similarity 0.6129 NPC258048
Remote Similarity 0.6121 NPC35761
Remote Similarity 0.6117 NPC254053
Remote Similarity 0.6114 NPC74360
Remote Similarity 0.6108 NPC35345
Remote Similarity 0.6104 NPC74619
Remote Similarity 0.6104 NPC472436
Remote Similarity 0.6103 NPC161544
Remote Similarity 0.6102 NPC94298
Remote Similarity 0.6102 NPC27633
Remote Similarity 0.6096 NPC66158
Remote Similarity 0.6087 NPC2401
Remote Similarity 0.6075 NPC470392
Remote Similarity 0.6061 NPC60621
Remote Similarity 0.6058 NPC148889
Remote Similarity 0.6056 NPC44354
Remote Similarity 0.6043 NPC168209
Remote Similarity 0.6043 NPC237978
Remote Similarity 0.6042 NPC30540
Remote Similarity 0.6036 NPC257511
Remote Similarity 0.6034 NPC471004
Remote Similarity 0.6033 NPC171393
Remote Similarity 0.6033 NPC295452
Remote Similarity 0.6027 NPC287208
Remote Similarity 0.6023 NPC220540
Remote Similarity 0.6022 NPC109778
Remote Similarity 0.6019 NPC473562
Remote Similarity 0.6018 NPC146418
Remote Similarity 0.601 NPC254700
Remote Similarity 0.6009 NPC50511
Remote Similarity 0.6009 NPC472286
Remote Similarity 0.6009 NPC472287
Remote Similarity 0.6008 NPC172222
Remote Similarity 0.6 NPC329816
Remote Similarity 0.5992 NPC99891
Remote Similarity 0.5991 NPC146724
Remote Similarity 0.5991 NPC241025
Remote Similarity 0.5989 NPC131192
Remote Similarity 0.5984 NPC472434
Remote Similarity 0.5976 NPC216369
Remote Similarity 0.5974 NPC250178
Remote Similarity 0.5972 NPC471448
Remote Similarity 0.597 NPC473194
Remote Similarity 0.5966 NPC175150
Remote Similarity 0.5966 NPC243633
Remote Similarity 0.5957 NPC27041
Remote Similarity 0.5946 NPC57398
Remote Similarity 0.5941 NPC220852
Remote Similarity 0.594 NPC122436
Remote Similarity 0.5936 NPC63109
Remote Similarity 0.5936 NPC86774
Remote Similarity 0.5936 NPC327457
Remote Similarity 0.5935 NPC133782
Remote Similarity 0.5935 NPC527
Remote Similarity 0.5935 NPC144474
Remote Similarity 0.5933 NPC329992
Remote Similarity 0.5929 NPC174758
Remote Similarity 0.5924 NPC309692
Remote Similarity 0.5924 NPC165556
Remote Similarity 0.5919 NPC75498
Remote Similarity 0.5917 NPC93390
Remote Similarity 0.5916 NPC163029
Remote Similarity 0.5909 NPC474916
Remote Similarity 0.5897 NPC80928
Remote Similarity 0.5895 NPC476287
Remote Similarity 0.5894 NPC107123
Remote Similarity 0.589 NPC108847
Remote Similarity 0.589 NPC109922
Remote Similarity 0.5882 NPC115595
Remote Similarity 0.5882 NPC939
Remote Similarity 0.5882 NPC472923
Remote Similarity 0.588 NPC469437
Remote Similarity 0.5876 NPC326065
Remote Similarity 0.587 NPC475315
Remote Similarity 0.587 NPC161801
Remote Similarity 0.587 NPC324619
Remote Similarity 0.587 NPC184219
Remote Similarity 0.5868 NPC285343
Remote Similarity 0.5867 NPC473090
Remote Similarity 0.5864 NPC78767
Remote Similarity 0.5864 NPC473814
Remote Similarity 0.5862 NPC473193
Remote Similarity 0.5862 NPC467439
Remote Similarity 0.5861 NPC210296
Remote Similarity 0.586 NPC121104
Remote Similarity 0.5855 NPC62735
Remote Similarity 0.5852 NPC471603
Remote Similarity 0.5852 NPC118940
Remote Similarity 0.5851 NPC285776
Remote Similarity 0.5851 NPC42292
Remote Similarity 0.5851 NPC307732
Remote Similarity 0.5846 NPC184053
Remote Similarity 0.5841 NPC101676
Remote Similarity 0.5838 NPC52035
Remote Similarity 0.5838 NPC49938
Remote Similarity 0.5837 NPC472284
Remote Similarity 0.5837 NPC313804
Remote Similarity 0.5837 NPC315804
Remote Similarity 0.5833 NPC123839
Remote Similarity 0.5833 NPC223616
Remote Similarity 0.583 NPC475533
Remote Similarity 0.5829 NPC66991
Remote Similarity 0.5829 NPC469539
Remote Similarity 0.5829 NPC469540
Remote Similarity 0.5823 NPC165964
Remote Similarity 0.5822 NPC472259
Remote Similarity 0.582 NPC477586
Remote Similarity 0.582 NPC477590
Remote Similarity 0.582 NPC274732
Remote Similarity 0.582 NPC477585
Remote Similarity 0.582 NPC477588
Remote Similarity 0.5815 NPC82548
Remote Similarity 0.5813 NPC316224
Remote Similarity 0.5812 NPC45404
Remote Similarity 0.581 NPC470860
Remote Similarity 0.5806 NPC204579
Remote Similarity 0.5806 NPC110211
Remote Similarity 0.5806 NPC472068
Remote Similarity 0.5805 NPC26353
Remote Similarity 0.5803 NPC240593
Remote Similarity 0.5802 NPC271792
Remote Similarity 0.5801 NPC256369
Remote Similarity 0.5799 NPC473821
Remote Similarity 0.5798 NPC66246
Remote Similarity 0.5798 NPC170546
Remote Similarity 0.5798 NPC194979
Remote Similarity 0.5795 NPC137009
Remote Similarity 0.5795 NPC254994
Remote Similarity 0.5795 NPC80098
Remote Similarity 0.5794 NPC207851
Remote Similarity 0.5792 NPC56635
Remote Similarity 0.5792 NPC267928
Remote Similarity 0.5789 NPC169766
Remote Similarity 0.5789 NPC174672
Remote Similarity 0.5787 NPC53192
Remote Similarity 0.5787 NPC9373
Remote Similarity 0.5787 NPC252004
Remote Similarity 0.5784 NPC474542
Remote Similarity 0.5782 NPC9475
Remote Similarity 0.5781 NPC125597
Remote Similarity 0.5779 NPC282531
Remote Similarity 0.5779 NPC286038
Remote Similarity 0.5776 NPC177996
Remote Similarity 0.5776 NPC274982
Remote Similarity 0.5776 NPC147983
Remote Similarity 0.5775 NPC37512
Remote Similarity 0.5775 NPC22783
Remote Similarity 0.5774 NPC246381
Remote Similarity 0.5773 NPC254841
Remote Similarity 0.5773 NPC84585
Remote Similarity 0.5773 NPC476480
Remote Similarity 0.5773 NPC83289
Remote Similarity 0.5773 NPC212850
Remote Similarity 0.5773 NPC188879
Remote Similarity 0.5773 NPC275055
Remote Similarity 0.5773 NPC189724
Remote Similarity 0.5773 NPC290291
Remote Similarity 0.5771 NPC321428
Remote Similarity 0.5769 NPC474858

Drug Structure

External Identifiers

TTD   DNC000518
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   53001
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  232.08
ALogP  -0.3575
MLogP  2.23
XLogP  1.509
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  64.35
RO5 Violation  0