Drug Information

Drug ID:  NPD1641
Drug Name:  Nafagrel
Molecular Formula:  C15H16N2O2
Canonical SMILES:  OC(=O)c1ccc2c(c1)CCC(C2)Cn1cncc1
Standard InCHI:  InChI=1S/C15H16N2O2/c18-15(19)14-4-3-12-7-11(1-2-13(12)8-14)9-17-6-5-16-10-17/h3-6,8,10-11H,1-2,7,9H2,(H,18,19)
Standard InCHIKey:  VJJHOPPXRPHVCA-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1641

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 0.7565 NPC54537
Intermediate Similarity 0.7009 NPC116622
Remote Similarity 0.697 NPC474916
Remote Similarity 0.6832 NPC57398
Remote Similarity 0.6682 NPC323244
Remote Similarity 0.6599 NPC133782
Remote Similarity 0.6599 NPC527
Remote Similarity 0.6599 NPC144474
Remote Similarity 0.6561 NPC328924
Remote Similarity 0.6526 NPC62995
Remote Similarity 0.6497 NPC101676
Remote Similarity 0.6493 NPC242923
Remote Similarity 0.6432 NPC282247
Remote Similarity 0.6421 NPC41717
Remote Similarity 0.6404 NPC146724
Remote Similarity 0.6393 NPC282531
Remote Similarity 0.6368 NPC83111
Remote Similarity 0.6364 NPC207851
Remote Similarity 0.635 NPC278434
Remote Similarity 0.6332 NPC295452
Remote Similarity 0.6332 NPC171393
Remote Similarity 0.6329 NPC74619
Remote Similarity 0.6327 NPC164340
Remote Similarity 0.6262 NPC54981
Remote Similarity 0.625 NPC470279
Remote Similarity 0.625 NPC476341
Remote Similarity 0.6244 NPC280638
Remote Similarity 0.6237 NPC469975
Remote Similarity 0.6221 NPC147983
Remote Similarity 0.6221 NPC177996
Remote Similarity 0.6218 NPC63109
Remote Similarity 0.6214 NPC233431
Remote Similarity 0.6214 NPC300139
Remote Similarity 0.6212 NPC271792
Remote Similarity 0.6212 NPC471997
Remote Similarity 0.621 NPC308906
Remote Similarity 0.62 NPC285923
Remote Similarity 0.6196 NPC66208
Remote Similarity 0.6193 NPC238945
Remote Similarity 0.6173 NPC139763
Remote Similarity 0.6171 NPC229893
Remote Similarity 0.6169 NPC282103
Remote Similarity 0.6162 NPC213468
Remote Similarity 0.6158 NPC44354
Remote Similarity 0.6158 NPC472289
Remote Similarity 0.6121 NPC116555
Remote Similarity 0.6121 NPC71238
Remote Similarity 0.6121 NPC266249
Remote Similarity 0.6111 NPC318327
Remote Similarity 0.6108 NPC254762
Remote Similarity 0.6106 NPC90229
Remote Similarity 0.6091 NPC469938
Remote Similarity 0.6087 NPC202812
Remote Similarity 0.6083 NPC118940
Remote Similarity 0.6075 NPC243850
Remote Similarity 0.6073 NPC477907
Remote Similarity 0.6073 NPC42678
Remote Similarity 0.6073 NPC477909
Remote Similarity 0.607 NPC243058
Remote Similarity 0.6066 NPC471944
Remote Similarity 0.6065 NPC123839
Remote Similarity 0.6063 NPC216428
Remote Similarity 0.6063 NPC84815
Remote Similarity 0.6063 NPC301368
Remote Similarity 0.6062 NPC156003
Remote Similarity 0.6056 NPC472259
Remote Similarity 0.6048 NPC81535
Remote Similarity 0.6045 NPC471016
Remote Similarity 0.6045 NPC12100
Remote Similarity 0.6045 NPC27041
Remote Similarity 0.6041 NPC477976
Remote Similarity 0.6039 NPC103230
Remote Similarity 0.6037 NPC82370
Remote Similarity 0.6037 NPC72956
Remote Similarity 0.603 NPC219848
Remote Similarity 0.6029 NPC473814
Remote Similarity 0.6029 NPC141454
Remote Similarity 0.6029 NPC472542
Remote Similarity 0.6029 NPC472541
Remote Similarity 0.6029 NPC78767
Remote Similarity 0.6022 NPC114310
Remote Similarity 0.6019 NPC138370
Remote Similarity 0.6018 NPC62367
Remote Similarity 0.601 NPC295158
Remote Similarity 0.601 NPC93390
Remote Similarity 0.601 NPC477118
Remote Similarity 0.601 NPC317054
Remote Similarity 0.6009 NPC6865
Remote Similarity 0.6009 NPC471603
Remote Similarity 0.6009 NPC153980
Remote Similarity 0.6 NPC470306
Remote Similarity 0.6 NPC256268
Remote Similarity 0.6 NPC212213
Remote Similarity 0.5988 NPC186933
Remote Similarity 0.5982 NPC127026
Remote Similarity 0.5982 NPC127720
Remote Similarity 0.5981 NPC289086
Remote Similarity 0.5981 NPC473376
Remote Similarity 0.5981 NPC472540
Remote Similarity 0.5981 NPC472539
Remote Similarity 0.5981 NPC470787
Remote Similarity 0.598 NPC62749
Remote Similarity 0.598 NPC90415
Remote Similarity 0.598 NPC477120
Remote Similarity 0.5973 NPC475408
Remote Similarity 0.5973 NPC267811
Remote Similarity 0.5973 NPC6981
Remote Similarity 0.5973 NPC471014
Remote Similarity 0.5972 NPC63041
Remote Similarity 0.5968 NPC167400
Remote Similarity 0.5962 NPC211813
Remote Similarity 0.5961 NPC203635
Remote Similarity 0.5961 NPC46895
Remote Similarity 0.5956 NPC471980
Remote Similarity 0.5955 NPC4421
Remote Similarity 0.5946 NPC294579
Remote Similarity 0.5946 NPC144779
Remote Similarity 0.5945 NPC304179
Remote Similarity 0.5945 NPC472550
Remote Similarity 0.5945 NPC48042
Remote Similarity 0.5938 NPC477912
Remote Similarity 0.5936 NPC471194
Remote Similarity 0.5936 NPC471193
Remote Similarity 0.5935 NPC53144
Remote Similarity 0.5935 NPC295548
Remote Similarity 0.5934 NPC153007
Remote Similarity 0.5929 NPC328154
Remote Similarity 0.5929 NPC477902
Remote Similarity 0.5928 NPC471192
Remote Similarity 0.5926 NPC472538
Remote Similarity 0.5922 NPC183805
Remote Similarity 0.5917 NPC309845
Remote Similarity 0.5916 NPC263455
Remote Similarity 0.5915 NPC300183
Remote Similarity 0.5913 NPC56170
Remote Similarity 0.5913 NPC471448
Remote Similarity 0.5903 NPC473506
Remote Similarity 0.5901 NPC255676
Remote Similarity 0.5901 NPC206343
Remote Similarity 0.5901 NPC477908
Remote Similarity 0.5897 NPC189116
Remote Similarity 0.5896 NPC77101
Remote Similarity 0.5896 NPC123395
Remote Similarity 0.5891 NPC61011
Remote Similarity 0.5891 NPC24864
Remote Similarity 0.5888 NPC78020
Remote Similarity 0.5887 NPC220852
Remote Similarity 0.5885 NPC76565
Remote Similarity 0.5885 NPC57797
Remote Similarity 0.5885 NPC250807
Remote Similarity 0.588 NPC225400
Remote Similarity 0.5877 NPC477787
Remote Similarity 0.5877 NPC476110
Remote Similarity 0.5877 NPC475600
Remote Similarity 0.5877 NPC211920
Remote Similarity 0.5877 NPC228377
Remote Similarity 0.5877 NPC87152
Remote Similarity 0.5877 NPC124029
Remote Similarity 0.5877 NPC122968
Remote Similarity 0.5877 NPC74153
Remote Similarity 0.5877 NPC475631
Remote Similarity 0.5877 NPC328186
Remote Similarity 0.5876 NPC322644
Remote Similarity 0.5874 NPC75600
Remote Similarity 0.5874 NPC212768
Remote Similarity 0.5874 NPC473089
Remote Similarity 0.5874 NPC158020
Remote Similarity 0.5874 NPC6576
Remote Similarity 0.5874 NPC473115
Remote Similarity 0.5872 NPC61038
Remote Similarity 0.5871 NPC111275
Remote Similarity 0.5867 NPC477975
Remote Similarity 0.5867 NPC473317
Remote Similarity 0.5867 NPC17305
Remote Similarity 0.5864 NPC476467
Remote Similarity 0.5864 NPC312860
Remote Similarity 0.5864 NPC472553
Remote Similarity 0.586 NPC165599
Remote Similarity 0.586 NPC200836
Remote Similarity 0.586 NPC98715
Remote Similarity 0.5859 NPC473850
Remote Similarity 0.5859 NPC475137
Remote Similarity 0.5859 NPC475498
Remote Similarity 0.5853 NPC470786
Remote Similarity 0.5853 NPC475835
Remote Similarity 0.5853 NPC193238
Remote Similarity 0.5853 NPC471155
Remote Similarity 0.5852 NPC470486
Remote Similarity 0.5852 NPC471977
Remote Similarity 0.5852 NPC475644
Remote Similarity 0.5852 NPC471190
Remote Similarity 0.5851 NPC471536
Remote Similarity 0.585 NPC203468
Remote Similarity 0.585 NPC110500
Remote Similarity 0.585 NPC149155
Remote Similarity 0.5849 NPC102008
Remote Similarity 0.5849 NPC239954
Remote Similarity 0.5848 NPC472555
Remote Similarity 0.5846 NPC88970
Remote Similarity 0.5845 NPC113369

Drug Structure

External Identifiers

TTD   DIB008298
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.12
ALogP  0.1181
MLogP  2.67
XLogP  3.271
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  55.12
RO5 Violation  0