Drug Information

Drug ID:  NPD485
Drug Name:  
Molecular Formula:  C11H12N2O3
Canonical SMILES:  COC(=O)c1cncc2c1CC(=N[C@H]2C)O
Standard InCHI:  InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1
Standard InCHIKey:  KSMITTDZTTZFML-LURJTMIESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD485

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 0.878 NPC249614
Intermediate Similarity 0.8272 NPC107287
Intermediate Similarity 0.825 NPC112741
Intermediate Similarity 0.8239 NPC44354
Intermediate Similarity 0.8012 NPC167400
Intermediate Similarity 0.7892 NPC263455
Intermediate Similarity 0.784 NPC230085
Intermediate Similarity 0.784 NPC159630
Intermediate Similarity 0.7784 NPC164340
Intermediate Similarity 0.7784 NPC324245
Intermediate Similarity 0.7784 NPC320748
Intermediate Similarity 0.7772 NPC109922
Intermediate Similarity 0.7759 NPC191310
Intermediate Similarity 0.7751 NPC113812
Intermediate Similarity 0.7725 NPC312860
Intermediate Similarity 0.7701 NPC273532
Intermediate Similarity 0.7701 NPC79223
Intermediate Similarity 0.7692 NPC469489
Intermediate Similarity 0.766 NPC32451
Intermediate Similarity 0.766 NPC328559
Intermediate Similarity 0.7644 NPC156044
Intermediate Similarity 0.7634 NPC329024
Intermediate Similarity 0.7622 NPC135950
Intermediate Similarity 0.7553 NPC103361
Intermediate Similarity 0.7539 NPC12944
Intermediate Similarity 0.7539 NPC25442
Intermediate Similarity 0.75 NPC317672
Intermediate Similarity 0.75 NPC59033
Intermediate Similarity 0.746 NPC123395
Intermediate Similarity 0.7444 NPC317010
Intermediate Similarity 0.7429 NPC41717
Intermediate Similarity 0.7418 NPC207851
Intermediate Similarity 0.7409 NPC309498
Intermediate Similarity 0.7401 NPC302647
Intermediate Similarity 0.7385 NPC472752
Intermediate Similarity 0.7385 NPC472550
Intermediate Similarity 0.7385 NPC48042
Intermediate Similarity 0.7385 NPC304179
Intermediate Similarity 0.7377 NPC282103
Intermediate Similarity 0.7377 NPC311282
Intermediate Similarity 0.7374 NPC476419
Intermediate Similarity 0.7366 NPC114974
Intermediate Similarity 0.7362 NPC114310
Intermediate Similarity 0.736 NPC476467
Intermediate Similarity 0.7333 NPC63041
Intermediate Similarity 0.7301 NPC29702
Intermediate Similarity 0.7273 NPC111732
Intermediate Similarity 0.7273 NPC472553
Intermediate Similarity 0.7258 NPC75544
Intermediate Similarity 0.7255 NPC250807
Intermediate Similarity 0.7255 NPC57797
Intermediate Similarity 0.725 NPC470306
Intermediate Similarity 0.725 NPC477909
Intermediate Similarity 0.725 NPC477907
Intermediate Similarity 0.725 NPC42678
Intermediate Similarity 0.7245 NPC470190
Intermediate Similarity 0.7222 NPC322488
Intermediate Similarity 0.722 NPC473850
Intermediate Similarity 0.7214 NPC477908
Intermediate Similarity 0.7214 NPC475408
Intermediate Similarity 0.7214 NPC471016
Intermediate Similarity 0.7214 NPC471014
Intermediate Similarity 0.7214 NPC206343
Intermediate Similarity 0.7202 NPC471323
Intermediate Similarity 0.72 NPC228331
Intermediate Similarity 0.72 NPC319128
Intermediate Similarity 0.7181 NPC138370
Intermediate Similarity 0.7179 NPC289086
Intermediate Similarity 0.7178 NPC62367
Intermediate Similarity 0.7164 NPC207531
Intermediate Similarity 0.7164 NPC477910
Intermediate Similarity 0.7158 NPC52831
Intermediate Similarity 0.7158 NPC325705
Intermediate Similarity 0.715 NPC122968
Intermediate Similarity 0.715 NPC146824
Intermediate Similarity 0.715 NPC477787
Intermediate Similarity 0.715 NPC328186
Intermediate Similarity 0.715 NPC228377
Intermediate Similarity 0.7143 NPC84815
Intermediate Similarity 0.7143 NPC216428
Intermediate Similarity 0.7143 NPC472555
Intermediate Similarity 0.7143 NPC301368
Intermediate Similarity 0.7136 NPC470189
Intermediate Similarity 0.7136 NPC40919
Intermediate Similarity 0.7135 NPC123906
Intermediate Similarity 0.7129 NPC6981
Intermediate Similarity 0.7118 NPC302159
Intermediate Similarity 0.7115 NPC475362
Intermediate Similarity 0.711 NPC251391
Intermediate Similarity 0.7107 NPC193238
Intermediate Similarity 0.71 NPC280473
Intermediate Similarity 0.71 NPC323551
Intermediate Similarity 0.7094 NPC294579
Intermediate Similarity 0.7094 NPC144779
Intermediate Similarity 0.7094 NPC319556
Intermediate Similarity 0.7093 NPC313889
Intermediate Similarity 0.7087 NPC76565
Intermediate Similarity 0.7079 NPC62844
Intermediate Similarity 0.7079 NPC193361
Intermediate Similarity 0.7077 NPC57398
Intermediate Similarity 0.7073 NPC477912
Intermediate Similarity 0.7069 NPC209362
Intermediate Similarity 0.7068 NPC202812
Intermediate Similarity 0.7065 NPC165837
Intermediate Similarity 0.7065 NPC51008
Intermediate Similarity 0.7065 NPC41724
Intermediate Similarity 0.7053 NPC328154
Intermediate Similarity 0.7053 NPC233727
Intermediate Similarity 0.7053 NPC475498
Intermediate Similarity 0.7053 NPC475137
Intermediate Similarity 0.7048 NPC292416
Intermediate Similarity 0.7048 NPC316841
Intermediate Similarity 0.7048 NPC473689
Intermediate Similarity 0.7047 NPC474916
Intermediate Similarity 0.7039 NPC127026
Intermediate Similarity 0.7039 NPC477911
Intermediate Similarity 0.7039 NPC477788
Intermediate Similarity 0.7039 NPC127720
Intermediate Similarity 0.703 NPC4421
Intermediate Similarity 0.703 NPC264674
Intermediate Similarity 0.7028 NPC170751
Intermediate Similarity 0.7026 NPC155792
Intermediate Similarity 0.7022 NPC263439
Intermediate Similarity 0.7019 NPC473506
Intermediate Similarity 0.7019 NPC212125
Intermediate Similarity 0.7014 NPC319880
Intermediate Similarity 0.7014 NPC244839
Intermediate Similarity 0.7014 NPC320324
Intermediate Similarity 0.701 NPC187494
Intermediate Similarity 0.7005 NPC471980
Intermediate Similarity 0.7 NPC470894
Intermediate Similarity 0.7 NPC309845
Remote Similarity 0.6986 NPC14116
Remote Similarity 0.6986 NPC475601
Remote Similarity 0.6986 NPC124029
Remote Similarity 0.6986 NPC87152
Remote Similarity 0.6986 NPC285411
Remote Similarity 0.6986 NPC475631
Remote Similarity 0.6986 NPC475600
Remote Similarity 0.6986 NPC211920
Remote Similarity 0.6986 NPC476110
Remote Similarity 0.6981 NPC237702
Remote Similarity 0.6979 NPC146724
Remote Similarity 0.6977 NPC105811
Remote Similarity 0.6976 NPC74360
Remote Similarity 0.6971 NPC477902
Remote Similarity 0.6967 NPC477906
Remote Similarity 0.6963 NPC56170
Remote Similarity 0.6959 NPC467188
Remote Similarity 0.6954 NPC70406
Remote Similarity 0.6952 NPC134384
Remote Similarity 0.6952 NPC311196
Remote Similarity 0.6952 NPC475644
Remote Similarity 0.6952 NPC470486
Remote Similarity 0.6952 NPC471977
Remote Similarity 0.6952 NPC471190
Remote Similarity 0.6952 NPC285923
Remote Similarity 0.6948 NPC475406
Remote Similarity 0.6942 NPC477901
Remote Similarity 0.6938 NPC148860
Remote Similarity 0.6935 NPC475835
Remote Similarity 0.6931 NPC278434
Remote Similarity 0.6931 NPC118940
Remote Similarity 0.6931 NPC36498
Remote Similarity 0.6927 NPC158020
Remote Similarity 0.6927 NPC212768
Remote Similarity 0.6927 NPC6576
Remote Similarity 0.6927 NPC75600
Remote Similarity 0.6927 NPC473115
Remote Similarity 0.6927 NPC473089
Remote Similarity 0.6916 NPC327904
Remote Similarity 0.6916 NPC38959
Remote Similarity 0.6911 NPC127647
Remote Similarity 0.6902 NPC84347
Remote Similarity 0.69 NPC266249
Remote Similarity 0.6898 NPC253482
Remote Similarity 0.6898 NPC327373
Remote Similarity 0.6893 NPC213914
Remote Similarity 0.689 NPC26881
Remote Similarity 0.6887 NPC150698
Remote Similarity 0.6887 NPC475596
Remote Similarity 0.6887 NPC475303
Remote Similarity 0.6887 NPC96801
Remote Similarity 0.6884 NPC313796
Remote Similarity 0.6884 NPC314855
Remote Similarity 0.6884 NPC313345
Remote Similarity 0.6884 NPC315638
Remote Similarity 0.6878 NPC118084
Remote Similarity 0.6875 NPC63562
Remote Similarity 0.6875 NPC235364
Remote Similarity 0.6871 NPC471589
Remote Similarity 0.6869 NPC327769
Remote Similarity 0.6869 NPC475426
Remote Similarity 0.6869 NPC35208
Remote Similarity 0.6859 NPC83111
Remote Similarity 0.6854 NPC30456
Remote Similarity 0.6854 NPC469748
Remote Similarity 0.685 NPC314297
Remote Similarity 0.685 NPC315545
Remote Similarity 0.6848 NPC139763

Drug Structure

External Identifiers

TTD   DIB009940
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   442551
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  220.08
ALogP  -0.1468
MLogP  2.12
XLogP  0.4
HDA  5
HBD  1
Rotatable Bonds  5
TPSA  71.78
RO5 Violation  0