Drug Information

Drug ID:  NPD962
Drug Name:  Ozagrel
Molecular Formula:  C13H12N2O2
Canonical SMILES:  OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1
Standard InCHI:  InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
Standard InCHIKey:  SHZKQBHERIJWAO-AATRIKPKSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD962

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 0.7468 NPC282531
Intermediate Similarity 0.7267 NPC469975
Remote Similarity 0.6936 NPC317054
Remote Similarity 0.6667 NPC54537
Remote Similarity 0.6615 NPC242923
Remote Similarity 0.6592 NPC24864
Remote Similarity 0.655 NPC293487
Remote Similarity 0.6548 NPC282247
Remote Similarity 0.6538 NPC476341
Remote Similarity 0.6531 NPC54981
Remote Similarity 0.6522 NPC472289
Remote Similarity 0.6457 NPC49217
Remote Similarity 0.6444 NPC265710
Remote Similarity 0.6437 NPC478182
Remote Similarity 0.641 NPC243319
Remote Similarity 0.6409 NPC16659
Remote Similarity 0.6389 NPC240088
Remote Similarity 0.6389 NPC473380
Remote Similarity 0.6384 NPC32534
Remote Similarity 0.6379 NPC478185
Remote Similarity 0.6378 NPC71238
Remote Similarity 0.6364 NPC478183
Remote Similarity 0.6358 NPC300238
Remote Similarity 0.6358 NPC29702
Remote Similarity 0.6343 NPC478184
Remote Similarity 0.6335 NPC474916
Remote Similarity 0.6319 NPC114310
Remote Similarity 0.6312 NPC256893
Remote Similarity 0.6305 NPC308906
Remote Similarity 0.6294 NPC116555
Remote Similarity 0.6272 NPC114209
Remote Similarity 0.625 NPC159856
Remote Similarity 0.6238 NPC177996
Remote Similarity 0.6238 NPC147983
Remote Similarity 0.6228 NPC42483
Remote Similarity 0.6211 NPC471322
Remote Similarity 0.6205 NPC57398
Remote Similarity 0.6201 NPC91895
Remote Similarity 0.6194 NPC48564
Remote Similarity 0.6194 NPC182570
Remote Similarity 0.6194 NPC265605
Remote Similarity 0.6188 NPC469938
Remote Similarity 0.6183 NPC101676
Remote Similarity 0.6175 NPC12649
Remote Similarity 0.6169 NPC471603
Remote Similarity 0.6143 NPC156003
Remote Similarity 0.6136 NPC470204
Remote Similarity 0.6129 NPC285923
Remote Similarity 0.6121 NPC65408
Remote Similarity 0.6117 NPC133782
Remote Similarity 0.6117 NPC144474
Remote Similarity 0.6117 NPC527
Remote Similarity 0.6114 NPC116622
Remote Similarity 0.6111 NPC164664
Remote Similarity 0.6105 NPC24678
Remote Similarity 0.6105 NPC105818
Remote Similarity 0.6102 NPC470203
Remote Similarity 0.6102 NPC225018
Remote Similarity 0.6092 NPC120070
Remote Similarity 0.6092 NPC263455
Remote Similarity 0.6089 NPC56233
Remote Similarity 0.6082 NPC470111
Remote Similarity 0.6082 NPC477974
Remote Similarity 0.6078 NPC62995
Remote Similarity 0.6076 NPC52764
Remote Similarity 0.6074 NPC322488
Remote Similarity 0.6069 NPC472260
Remote Similarity 0.6059 NPC167400
Remote Similarity 0.6049 NPC12100
Remote Similarity 0.6049 NPC267811
Remote Similarity 0.6039 NPC240136
Remote Similarity 0.6039 NPC471402
Remote Similarity 0.6039 NPC297486
Remote Similarity 0.6036 NPC190296
Remote Similarity 0.6034 NPC312860
Remote Similarity 0.6019 NPC323244
Remote Similarity 0.6012 NPC324611
Remote Similarity 0.6011 NPC469529
Remote Similarity 0.6011 NPC280290
Remote Similarity 0.601 NPC202812
Remote Similarity 0.6 NPC91958
Remote Similarity 0.6 NPC41717
Remote Similarity 0.6 NPC159630
Remote Similarity 0.6 NPC230085
Remote Similarity 0.6 NPC212213
Remote Similarity 0.5979 NPC62749
Remote Similarity 0.5978 NPC476419
Remote Similarity 0.5975 NPC27740
Remote Similarity 0.5975 NPC476322
Remote Similarity 0.5968 NPC73994
Remote Similarity 0.5965 NPC314372
Remote Similarity 0.5964 NPC216159
Remote Similarity 0.5964 NPC328029
Remote Similarity 0.5963 NPC471313
Remote Similarity 0.5963 NPC212125
Remote Similarity 0.5963 NPC471311
Remote Similarity 0.596 NPC211813
Remote Similarity 0.5959 NPC474180
Remote Similarity 0.5959 NPC188821
Remote Similarity 0.5955 NPC122141
Remote Similarity 0.5932 NPC124276
Remote Similarity 0.593 NPC63545
Remote Similarity 0.593 NPC478186
Remote Similarity 0.593 NPC200836
Remote Similarity 0.593 NPC53144
Remote Similarity 0.5928 NPC150259
Remote Similarity 0.5928 NPC280638
Remote Similarity 0.5926 NPC295158
Remote Similarity 0.5918 NPC239954
Remote Similarity 0.5917 NPC238499
Remote Similarity 0.5915 NPC101165
Remote Similarity 0.5914 NPC276540
Remote Similarity 0.5914 NPC233050
Remote Similarity 0.5912 NPC114637
Remote Similarity 0.5912 NPC290094
Remote Similarity 0.5909 NPC295452
Remote Similarity 0.5909 NPC469308
Remote Similarity 0.5909 NPC171393
Remote Similarity 0.5907 NPC328924
Remote Similarity 0.5904 NPC471609
Remote Similarity 0.5899 NPC135141
Remote Similarity 0.5899 NPC92796
Remote Similarity 0.5897 NPC143603
Remote Similarity 0.5896 NPC179787
Remote Similarity 0.5896 NPC469811
Remote Similarity 0.5896 NPC201380
Remote Similarity 0.5894 NPC27802
Remote Similarity 0.5889 NPC162268
Remote Similarity 0.5879 NPC78020
Remote Similarity 0.5876 NPC198673
Remote Similarity 0.5866 NPC131718
Remote Similarity 0.5864 NPC306397
Remote Similarity 0.5864 NPC278434
Remote Similarity 0.5862 NPC321911
Remote Similarity 0.5856 NPC477975
Remote Similarity 0.5852 NPC281094
Remote Similarity 0.5851 NPC243381
Remote Similarity 0.5851 NPC275292
Remote Similarity 0.5843 NPC129721
Remote Similarity 0.5838 NPC203468
Remote Similarity 0.5838 NPC149155
Remote Similarity 0.5838 NPC110500
Remote Similarity 0.5838 NPC143872
Remote Similarity 0.5833 NPC472288
Remote Similarity 0.5833 NPC242116
Remote Similarity 0.5833 NPC224632
Remote Similarity 0.5821 NPC472259
Remote Similarity 0.5821 NPC473376
Remote Similarity 0.582 NPC48938
Remote Similarity 0.5819 NPC476297
Remote Similarity 0.5819 NPC476219
Remote Similarity 0.5817 NPC238945
Remote Similarity 0.5816 NPC300139
Remote Similarity 0.5816 NPC233431
Remote Similarity 0.5814 NPC471323
Remote Similarity 0.5814 NPC69843
Remote Similarity 0.5811 NPC143516
Remote Similarity 0.581 NPC477591
Remote Similarity 0.5806 NPC84268
Remote Similarity 0.5806 NPC267885
Remote Similarity 0.5805 NPC100726
Remote Similarity 0.5805 NPC471957
Remote Similarity 0.5803 NPC83111
Remote Similarity 0.5802 NPC202957
Remote Similarity 0.5802 NPC169625
Remote Similarity 0.5799 NPC8590
Remote Similarity 0.5798 NPC317010
Remote Similarity 0.5794 NPC187145
Remote Similarity 0.5793 NPC476131
Remote Similarity 0.5792 NPC278874
Remote Similarity 0.5789 NPC475013
Remote Similarity 0.5789 NPC207851
Remote Similarity 0.5789 NPC108011
Remote Similarity 0.5783 NPC74619
Remote Similarity 0.5783 NPC150447
Remote Similarity 0.5782 NPC17305
Remote Similarity 0.5775 NPC83774
Remote Similarity 0.5774 NPC96102
Remote Similarity 0.5772 NPC474973
Remote Similarity 0.5772 NPC130898
Remote Similarity 0.5772 NPC474804
Remote Similarity 0.5767 NPC165370
Remote Similarity 0.5767 NPC191415
Remote Similarity 0.5765 NPC110126
Remote Similarity 0.5765 NPC73767
Remote Similarity 0.5763 NPC107287
Remote Similarity 0.5763 NPC259644
Remote Similarity 0.5763 NPC469763
Remote Similarity 0.5763 NPC73952
Remote Similarity 0.5763 NPC469765
Remote Similarity 0.5763 NPC469760
Remote Similarity 0.5763 NPC325903
Remote Similarity 0.5763 NPC25008
Remote Similarity 0.5763 NPC469786
Remote Similarity 0.5762 NPC250178
Remote Similarity 0.5759 NPC282103
Remote Similarity 0.5758 NPC315320
Remote Similarity 0.5758 NPC69914
Remote Similarity 0.5758 NPC168911
Remote Similarity 0.5756 NPC113369

Drug Structure

External Identifiers

TTD   DIB012820; DCL000531; DCL000122
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5282440
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  228.09
ALogP  0.1461
MLogP  2.45
XLogP  2.88
HDA  4
HBD  1
Rotatable Bonds  5
TPSA  55.12
RO5 Violation  0