Drug Information

Drug ID:  NPD820
Drug Name:  Nicoboxil
Molecular Formula:  C12H17NO3
Canonical SMILES:  CCCCOCCOC(=O)c1cccnc1
Standard InCHI:  InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3
Standard InCHIKey:  IZJRISIINLJVBU-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD820

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 0.9793 NPC107287
High Similarity 0.9517 NPC112741
High Similarity 0.9048 NPC159630
High Similarity 0.9048 NPC230085
High Similarity 0.8947 NPC263455
High Similarity 0.8859 NPC167400
High Similarity 0.8805 NPC249614
High Similarity 0.8636 NPC312860
Intermediate Similarity 0.8485 NPC317010
Intermediate Similarity 0.8302 NPC113812
Intermediate Similarity 0.8095 NPC471589
Intermediate Similarity 0.8065 NPC471323
Intermediate Similarity 0.8026 NPC114310
Intermediate Similarity 0.8011 NPC135950
Intermediate Similarity 0.7976 NPC476419
Intermediate Similarity 0.7961 NPC29702
Intermediate Similarity 0.7933 NPC103361
Intermediate Similarity 0.7904 NPC273532
Intermediate Similarity 0.788 NPC63041
Intermediate Similarity 0.7877 NPC320748
Intermediate Similarity 0.7877 NPC324245
Intermediate Similarity 0.7869 NPC309498
Intermediate Similarity 0.7838 NPC304179
Intermediate Similarity 0.7838 NPC472550
Intermediate Similarity 0.7838 NPC472752
Intermediate Similarity 0.7838 NPC48042
Intermediate Similarity 0.7829 NPC44354
Intermediate Similarity 0.7814 NPC289086
Intermediate Similarity 0.779 NPC79223
Intermediate Similarity 0.7759 NPC282103
Intermediate Similarity 0.7754 NPC470189
Intermediate Similarity 0.7754 NPC40919
Intermediate Similarity 0.7747 NPC328559
Intermediate Similarity 0.7747 NPC32451
Intermediate Similarity 0.7722 NPC329024
Intermediate Similarity 0.7713 NPC280473
Intermediate Similarity 0.7713 NPC476467
Intermediate Similarity 0.7713 NPC472553
Intermediate Similarity 0.7713 NPC323551
Intermediate Similarity 0.7688 NPC470190
Intermediate Similarity 0.7672 NPC165837
Intermediate Similarity 0.7672 NPC41724
Intermediate Similarity 0.7672 NPC51008
Intermediate Similarity 0.7667 NPC212125
Intermediate Similarity 0.7667 NPC165370
Intermediate Similarity 0.7667 NPC109922
Intermediate Similarity 0.7632 NPC264674
Intermediate Similarity 0.7632 NPC228331
Intermediate Similarity 0.7632 NPC319128
Intermediate Similarity 0.7632 NPC4421
Intermediate Similarity 0.7619 NPC41717
Intermediate Similarity 0.7592 NPC477907
Intermediate Similarity 0.7592 NPC193361
Intermediate Similarity 0.7592 NPC62844
Intermediate Similarity 0.7592 NPC42678
Intermediate Similarity 0.7592 NPC470306
Intermediate Similarity 0.7592 NPC477909
Intermediate Similarity 0.7592 NPC477910
Intermediate Similarity 0.7592 NPC207531
Intermediate Similarity 0.7582 NPC317672
Intermediate Similarity 0.7582 NPC59033
Intermediate Similarity 0.7552 NPC475408
Intermediate Similarity 0.7552 NPC6981
Intermediate Similarity 0.7552 NPC477908
Intermediate Similarity 0.7552 NPC206343
Intermediate Similarity 0.7552 NPC471016
Intermediate Similarity 0.7552 NPC471014
Intermediate Similarity 0.7544 NPC191310
Intermediate Similarity 0.7542 NPC138370
Intermediate Similarity 0.7541 NPC123395
Intermediate Similarity 0.754 NPC156044
Intermediate Similarity 0.7532 NPC322488
Intermediate Similarity 0.7513 NPC144779
Intermediate Similarity 0.7513 NPC62367
Intermediate Similarity 0.7513 NPC473115
Intermediate Similarity 0.7513 NPC319556
Intermediate Similarity 0.7513 NPC473089
Intermediate Similarity 0.7513 NPC75600
Intermediate Similarity 0.7513 NPC187494
Intermediate Similarity 0.7513 NPC6576
Intermediate Similarity 0.7513 NPC158020
Intermediate Similarity 0.7513 NPC212768
Intermediate Similarity 0.7513 NPC294579
Intermediate Similarity 0.75 NPC207851
Intermediate Similarity 0.7486 NPC469489
Intermediate Similarity 0.7474 NPC301368
Intermediate Similarity 0.7474 NPC216428
Intermediate Similarity 0.7474 NPC472555
Intermediate Similarity 0.7474 NPC84815
Intermediate Similarity 0.7471 NPC164340
Intermediate Similarity 0.7436 NPC477901
Intermediate Similarity 0.7434 NPC306397
Intermediate Similarity 0.7433 NPC25442
Intermediate Similarity 0.7433 NPC12944
Intermediate Similarity 0.7407 NPC302159
Intermediate Similarity 0.7398 NPC477912
Intermediate Similarity 0.7398 NPC477903
Intermediate Similarity 0.7362 NPC105811
Intermediate Similarity 0.736 NPC127026
Intermediate Similarity 0.736 NPC127720
Intermediate Similarity 0.736 NPC477788
Intermediate Similarity 0.736 NPC235364
Intermediate Similarity 0.736 NPC477911
Intermediate Similarity 0.7349 NPC209362
Intermediate Similarity 0.7346 NPC467188
Intermediate Similarity 0.7323 NPC471980
Intermediate Similarity 0.7323 NPC76565
Intermediate Similarity 0.7323 NPC57797
Intermediate Similarity 0.7323 NPC250807
Intermediate Similarity 0.7312 NPC470279
Intermediate Similarity 0.7286 NPC233727
Intermediate Similarity 0.7286 NPC475498
Intermediate Similarity 0.7286 NPC475137
Intermediate Similarity 0.7286 NPC477900
Intermediate Similarity 0.7286 NPC26881
Intermediate Similarity 0.7286 NPC477902
Intermediate Similarity 0.7286 NPC477899
Intermediate Similarity 0.7286 NPC328154
Intermediate Similarity 0.7286 NPC473850
Intermediate Similarity 0.7268 NPC103230
Intermediate Similarity 0.7267 NPC470894
Intermediate Similarity 0.7262 NPC138018
Intermediate Similarity 0.725 NPC473506
Intermediate Similarity 0.725 NPC148860
Intermediate Similarity 0.7229 NPC70406
Intermediate Similarity 0.7214 NPC476110
Intermediate Similarity 0.7214 NPC328186
Intermediate Similarity 0.7214 NPC475600
Intermediate Similarity 0.7214 NPC122968
Intermediate Similarity 0.7214 NPC211920
Intermediate Similarity 0.7214 NPC124029
Intermediate Similarity 0.7214 NPC146824
Intermediate Similarity 0.7214 NPC477787
Intermediate Similarity 0.7214 NPC228377
Intermediate Similarity 0.7214 NPC87152
Intermediate Similarity 0.7214 NPC475631
Intermediate Similarity 0.7214 NPC475601
Intermediate Similarity 0.7178 NPC475362
Intermediate Similarity 0.7178 NPC475644
Intermediate Similarity 0.7178 NPC470486
Intermediate Similarity 0.7178 NPC471190
Intermediate Similarity 0.7178 NPC471977
Intermediate Similarity 0.716 NPC213914
Intermediate Similarity 0.7159 NPC84347
Intermediate Similarity 0.7158 NPC114974
Intermediate Similarity 0.7151 NPC327373
Intermediate Similarity 0.715 NPC123839
Intermediate Similarity 0.7143 NPC91125
Intermediate Similarity 0.7108 NPC150698
Intermediate Similarity 0.7108 NPC316841
Intermediate Similarity 0.7108 NPC96801
Intermediate Similarity 0.7108 NPC477906
Intermediate Similarity 0.7108 NPC473689
Intermediate Similarity 0.7108 NPC292416
Intermediate Similarity 0.7108 NPC475303
Intermediate Similarity 0.7108 NPC475596
Intermediate Similarity 0.7088 NPC328798
Intermediate Similarity 0.7088 NPC325775
Intermediate Similarity 0.7083 NPC251391
Intermediate Similarity 0.7077 NPC111732
Intermediate Similarity 0.7077 NPC118940
Intermediate Similarity 0.7073 NPC244839
Intermediate Similarity 0.7073 NPC320324
Intermediate Similarity 0.7073 NPC30456
Intermediate Similarity 0.7073 NPC319880
Intermediate Similarity 0.7073 NPC469748
Intermediate Similarity 0.7073 NPC213143
Intermediate Similarity 0.7066 NPC313889
Intermediate Similarity 0.7063 NPC328029
Intermediate Similarity 0.7051 NPC313823
Intermediate Similarity 0.7047 NPC266249
Intermediate Similarity 0.7044 NPC285411
Intermediate Similarity 0.7044 NPC14116
Intermediate Similarity 0.7041 NPC229055
Intermediate Similarity 0.7039 NPC238278
Intermediate Similarity 0.7039 NPC237702
Intermediate Similarity 0.7031 NPC82053
Intermediate Similarity 0.701 NPC134384
Intermediate Similarity 0.701 NPC311196
Intermediate Similarity 0.7005 NPC475406
Intermediate Similarity 0.7005 NPC170751
Intermediate Similarity 0.7005 NPC475426
Intermediate Similarity 0.7005 NPC327769
Intermediate Similarity 0.7005 NPC35208
Intermediate Similarity 0.7 NPC74357
Remote Similarity 0.6995 NPC475835
Remote Similarity 0.6995 NPC278434
Remote Similarity 0.699 NPC292517
Remote Similarity 0.6981 NPC330326
Remote Similarity 0.6973 NPC127647
Remote Similarity 0.6971 NPC327904
Remote Similarity 0.6971 NPC319456
Remote Similarity 0.6971 NPC38959
Remote Similarity 0.6961 NPC322043
Remote Similarity 0.6961 NPC325093
Remote Similarity 0.6944 NPC61011
Remote Similarity 0.6941 NPC33229
Remote Similarity 0.6936 NPC242116
Remote Similarity 0.6935 NPC471546
Remote Similarity 0.6931 NPC474916

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  223.12
ALogP  -0.7351
MLogP  2.34
XLogP  2.118
HDA  4
HBD  0
Rotatable Bonds  9
TPSA  48.42
RO5 Violation  0