Drug Information

Drug ID:  NPD2040
Drug Name:  
Molecular Formula:  C16H18N2O2
Canonical SMILES:  COc1cccc(c1)C#CCO/N=C/1CN2CC1CC2
Standard InCHI:  InChI=1S/C16H18N2O2/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18/h2,4,6,10,14H,7-9,11-12H2,1H3/b17-16+
Standard InCHIKey:  FXBXWJPMXQHOGD-WUKNDPDISA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2040

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 0.7576 NPC471308
Intermediate Similarity 0.7576 NPC17388
Intermediate Similarity 0.7576 NPC289330
Intermediate Similarity 0.7576 NPC160120
Intermediate Similarity 0.7576 NPC53596
Intermediate Similarity 0.7429 NPC118419
Intermediate Similarity 0.7422 NPC166837
Intermediate Similarity 0.7407 NPC471315
Intermediate Similarity 0.7407 NPC471314
Intermediate Similarity 0.7323 NPC309982
Intermediate Similarity 0.7319 NPC251466
Intermediate Similarity 0.7313 NPC321133
Intermediate Similarity 0.7305 NPC318862
Intermediate Similarity 0.7305 NPC274732
Intermediate Similarity 0.7273 NPC475828
Intermediate Similarity 0.7273 NPC11147
Intermediate Similarity 0.7266 NPC191302
Intermediate Similarity 0.7246 NPC71105
Intermediate Similarity 0.7246 NPC170583
Intermediate Similarity 0.7246 NPC207541
Intermediate Similarity 0.7246 NPC246133
Intermediate Similarity 0.7246 NPC182147
Intermediate Similarity 0.7246 NPC152186
Intermediate Similarity 0.7214 NPC469977
Intermediate Similarity 0.7203 NPC103947
Intermediate Similarity 0.7203 NPC94280
Intermediate Similarity 0.7203 NPC45783
Intermediate Similarity 0.7203 NPC328419
Intermediate Similarity 0.7203 NPC159150
Intermediate Similarity 0.7203 NPC193673
Intermediate Similarity 0.7194 NPC156944
Intermediate Similarity 0.7185 NPC263835
Intermediate Similarity 0.7174 NPC300955
Intermediate Similarity 0.7172 NPC28641
Intermediate Similarity 0.7172 NPC194359
Intermediate Similarity 0.7172 NPC193528
Intermediate Similarity 0.7163 NPC470706
Intermediate Similarity 0.7154 NPC21890
Intermediate Similarity 0.7153 NPC96406
Intermediate Similarity 0.7143 NPC41331
Intermediate Similarity 0.7143 NPC291449
Intermediate Similarity 0.7143 NPC99798
Intermediate Similarity 0.7143 NPC172403
Intermediate Similarity 0.7143 NPC157740
Intermediate Similarity 0.7113 NPC255550
Intermediate Similarity 0.7113 NPC308885
Intermediate Similarity 0.7111 NPC43275
Intermediate Similarity 0.7103 NPC145446
Intermediate Similarity 0.7103 NPC137172
Intermediate Similarity 0.7092 NPC147247
Intermediate Similarity 0.7092 NPC471321
Intermediate Similarity 0.7092 NPC246974
Intermediate Similarity 0.7092 NPC471306
Intermediate Similarity 0.7075 NPC189724
Intermediate Similarity 0.7075 NPC83289
Intermediate Similarity 0.7075 NPC212850
Intermediate Similarity 0.7071 NPC301713
Intermediate Similarity 0.7068 NPC303370
Intermediate Similarity 0.7063 NPC217574
Intermediate Similarity 0.7055 NPC470707
Intermediate Similarity 0.7055 NPC95366
Intermediate Similarity 0.7055 NPC248505
Intermediate Similarity 0.7029 NPC298486
Intermediate Similarity 0.7025 NPC472923
Intermediate Similarity 0.7021 NPC251571
Intermediate Similarity 0.7021 NPC186898
Intermediate Similarity 0.7021 NPC153990
Intermediate Similarity 0.7016 NPC470161
Intermediate Similarity 0.7015 NPC258992
Intermediate Similarity 0.7014 NPC325568
Remote Similarity 0.6993 NPC114102
Remote Similarity 0.6986 NPC167944
Remote Similarity 0.6986 NPC231884
Remote Similarity 0.6986 NPC42793
Remote Similarity 0.6985 NPC256369
Remote Similarity 0.6978 NPC211218
Remote Similarity 0.6972 NPC155838
Remote Similarity 0.6966 NPC218530
Remote Similarity 0.6953 NPC42383
Remote Similarity 0.6944 NPC471953
Remote Similarity 0.6944 NPC93882
Remote Similarity 0.6944 NPC97870
Remote Similarity 0.6944 NPC307123
Remote Similarity 0.6944 NPC247018
Remote Similarity 0.6944 NPC130595
Remote Similarity 0.6929 NPC62101
Remote Similarity 0.6929 NPC95733
Remote Similarity 0.6928 NPC214239
Remote Similarity 0.6923 NPC146530
Remote Similarity 0.6923 NPC195749
Remote Similarity 0.6923 NPC97811
Remote Similarity 0.6923 NPC52029
Remote Similarity 0.6923 NPC35961
Remote Similarity 0.6918 NPC251454
Remote Similarity 0.6918 NPC230698
Remote Similarity 0.6918 NPC196609
Remote Similarity 0.6918 NPC205178
Remote Similarity 0.6918 NPC180647
Remote Similarity 0.6918 NPC73883
Remote Similarity 0.6918 NPC277042
Remote Similarity 0.6918 NPC255817
Remote Similarity 0.6918 NPC136330
Remote Similarity 0.6917 NPC26524
Remote Similarity 0.6897 NPC313737
Remote Similarity 0.6897 NPC6854
Remote Similarity 0.6897 NPC285078
Remote Similarity 0.6887 NPC247298
Remote Similarity 0.6883 NPC258222
Remote Similarity 0.6879 NPC29477
Remote Similarity 0.6875 NPC476570
Remote Similarity 0.6871 NPC106606
Remote Similarity 0.6871 NPC99078
Remote Similarity 0.6857 NPC217277
Remote Similarity 0.6849 NPC167096
Remote Similarity 0.6849 NPC473463
Remote Similarity 0.6846 NPC186469
Remote Similarity 0.6846 NPC477837
Remote Similarity 0.6846 NPC477838
Remote Similarity 0.6838 NPC323948
Remote Similarity 0.6838 NPC120075
Remote Similarity 0.6835 NPC211992
Remote Similarity 0.6831 NPC218323
Remote Similarity 0.6828 NPC214869
Remote Similarity 0.6824 NPC225745
Remote Similarity 0.6824 NPC220923
Remote Similarity 0.6824 NPC252107
Remote Similarity 0.6806 NPC160193
Remote Similarity 0.68 NPC275150
Remote Similarity 0.68 NPC474128
Remote Similarity 0.6797 NPC12870
Remote Similarity 0.6797 NPC24327
Remote Similarity 0.6797 NPC245974
Remote Similarity 0.6774 NPC471581
Remote Similarity 0.6772 NPC78733
Remote Similarity 0.6772 NPC319320
Remote Similarity 0.6772 NPC287757
Remote Similarity 0.6769 NPC231705
Remote Similarity 0.6753 NPC90844
Remote Similarity 0.6753 NPC95075
Remote Similarity 0.6753 NPC324081
Remote Similarity 0.6753 NPC253883
Remote Similarity 0.6746 NPC313918
Remote Similarity 0.6738 NPC328267
Remote Similarity 0.6736 NPC283079
Remote Similarity 0.6735 NPC284855
Remote Similarity 0.6735 NPC282477
Remote Similarity 0.6733 NPC314682
Remote Similarity 0.6732 NPC130926
Remote Similarity 0.6721 NPC259134
Remote Similarity 0.6721 NPC8002
Remote Similarity 0.6721 NPC99886
Remote Similarity 0.6721 NPC177844
Remote Similarity 0.6719 NPC310905
Remote Similarity 0.6719 NPC12714
Remote Similarity 0.6718 NPC258171
Remote Similarity 0.6718 NPC35543
Remote Similarity 0.6712 NPC470392
Remote Similarity 0.6711 NPC204848
Remote Similarity 0.6711 NPC471316
Remote Similarity 0.6711 NPC14600
Remote Similarity 0.6711 NPC312770
Remote Similarity 0.6711 NPC160607
Remote Similarity 0.6711 NPC41473
Remote Similarity 0.6693 NPC471576
Remote Similarity 0.6692 NPC95977
Remote Similarity 0.6692 NPC474149
Remote Similarity 0.6691 NPC41801
Remote Similarity 0.6691 NPC317254
Remote Similarity 0.6689 NPC328750
Remote Similarity 0.6689 NPC204546
Remote Similarity 0.6689 NPC237227
Remote Similarity 0.6689 NPC188163
Remote Similarity 0.6689 NPC474915
Remote Similarity 0.6689 NPC213206
Remote Similarity 0.6689 NPC323204
Remote Similarity 0.6667 NPC192596
Remote Similarity 0.6667 NPC254700
Remote Similarity 0.6667 NPC231572
Remote Similarity 0.6667 NPC299583
Remote Similarity 0.6667 NPC132308
Remote Similarity 0.6667 NPC44869
Remote Similarity 0.6667 NPC470250
Remote Similarity 0.6667 NPC71853
Remote Similarity 0.6667 NPC245115
Remote Similarity 0.6667 NPC109968
Remote Similarity 0.6667 NPC76079
Remote Similarity 0.6667 NPC70172
Remote Similarity 0.6667 NPC219162
Remote Similarity 0.6646 NPC315498
Remote Similarity 0.6646 NPC148898
Remote Similarity 0.6646 NPC230942
Remote Similarity 0.6646 NPC216816
Remote Similarity 0.6644 NPC416184
Remote Similarity 0.6644 NPC470249
Remote Similarity 0.6644 NPC7018
Remote Similarity 0.6643 NPC136112
Remote Similarity 0.6643 NPC320242
Remote Similarity 0.6643 NPC83279
Remote Similarity 0.6643 NPC476249
Remote Similarity 0.6643 NPC141739

Drug Structure

External Identifiers

TTD   DIB011519
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  270.14
ALogP  -0.3076
MLogP  2.78
XLogP  2.722
HDA  1
HBD  0
Rotatable Bonds  4
TPSA  34.06
RO5 Violation  0