Drug Information

Drug ID:  NPD9271
Drug Name:  Methyl Nicotinate
Molecular Formula:  C7H7NO2
Canonical SMILES:  COC(=O)c1cccnc1
Standard InCHI:  InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
Standard InCHIKey:  YNBADRVTZLEFNH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9271

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 1.0 NPC112741
High Similarity 0.9718 NPC107287
High Similarity 0.95 NPC159630
High Similarity 0.95 NPC230085
High Similarity 0.9296 NPC167400
High Similarity 0.8986 NPC263455
High Similarity 0.8919 NPC312860
High Similarity 0.8718 NPC249614
High Similarity 0.8684 NPC113812
Intermediate Similarity 0.8414 NPC114310
Intermediate Similarity 0.8369 NPC471589
Intermediate Similarity 0.825 NPC273532
Intermediate Similarity 0.8171 NPC317010
Intermediate Similarity 0.8098 NPC476419
Intermediate Similarity 0.8095 NPC29702
Intermediate Similarity 0.7961 NPC471323
Intermediate Similarity 0.7941 NPC44354
Intermediate Similarity 0.7917 NPC212125
Intermediate Similarity 0.7917 NPC165370
Intermediate Similarity 0.7891 NPC322488
Intermediate Similarity 0.787 NPC282103
Intermediate Similarity 0.7816 NPC135950
Intermediate Similarity 0.7793 NPC306397
Intermediate Similarity 0.7742 NPC302159
Intermediate Similarity 0.774 NPC103361
Intermediate Similarity 0.773 NPC41717
Intermediate Similarity 0.7679 NPC164340
Intermediate Similarity 0.7644 NPC138370
Intermediate Similarity 0.7624 NPC289086
Intermediate Similarity 0.7586 NPC469489
Intermediate Similarity 0.7571 NPC109922
Intermediate Similarity 0.75 NPC470190
Intermediate Similarity 0.75 NPC207851
Intermediate Similarity 0.75 NPC63041
Intermediate Similarity 0.7486 NPC309498
Intermediate Similarity 0.7486 NPC320748
Intermediate Similarity 0.7486 NPC324245
Intermediate Similarity 0.747 NPC470894
Intermediate Similarity 0.7468 NPC105811
Intermediate Similarity 0.7459 NPC472752
Intermediate Similarity 0.7459 NPC472550
Intermediate Similarity 0.7459 NPC304179
Intermediate Similarity 0.7459 NPC48042
Intermediate Similarity 0.7452 NPC467188
Intermediate Similarity 0.7444 NPC123395
Intermediate Similarity 0.7403 NPC79223
Intermediate Similarity 0.738 NPC40919
Intermediate Similarity 0.738 NPC470189
Intermediate Similarity 0.7363 NPC32451
Intermediate Similarity 0.7363 NPC328559
Intermediate Similarity 0.7346 NPC209362
Intermediate Similarity 0.734 NPC323551
Intermediate Similarity 0.734 NPC280473
Intermediate Similarity 0.734 NPC472553
Intermediate Similarity 0.734 NPC476467
Intermediate Similarity 0.7337 NPC191310
Intermediate Similarity 0.7333 NPC329024
Intermediate Similarity 0.7329 NPC70406
Intermediate Similarity 0.7303 NPC330326
Intermediate Similarity 0.7302 NPC51008
Intermediate Similarity 0.7302 NPC165837
Intermediate Similarity 0.7302 NPC41724
Intermediate Similarity 0.7267 NPC313823
Intermediate Similarity 0.7267 NPC313889
Intermediate Similarity 0.7263 NPC228331
Intermediate Similarity 0.7263 NPC4421
Intermediate Similarity 0.7263 NPC319128
Intermediate Similarity 0.7263 NPC264674
Intermediate Similarity 0.7246 NPC76540
Intermediate Similarity 0.7239 NPC229055
Intermediate Similarity 0.7239 NPC33229
Intermediate Similarity 0.7225 NPC477910
Intermediate Similarity 0.7225 NPC62844
Intermediate Similarity 0.7225 NPC470306
Intermediate Similarity 0.7225 NPC42678
Intermediate Similarity 0.7225 NPC477909
Intermediate Similarity 0.7225 NPC193361
Intermediate Similarity 0.7225 NPC207531
Intermediate Similarity 0.7225 NPC477907
Intermediate Similarity 0.7198 NPC59033
Intermediate Similarity 0.7198 NPC317672
Intermediate Similarity 0.7195 NPC74357
Intermediate Similarity 0.7188 NPC475408
Intermediate Similarity 0.7188 NPC471014
Intermediate Similarity 0.7188 NPC477908
Intermediate Similarity 0.7188 NPC471016
Intermediate Similarity 0.7188 NPC6981
Intermediate Similarity 0.7188 NPC206343
Intermediate Similarity 0.7178 NPC251391
Intermediate Similarity 0.7175 NPC278434
Intermediate Similarity 0.7167 NPC103230
Intermediate Similarity 0.7166 NPC156044
Intermediate Similarity 0.7161 NPC328029
Intermediate Similarity 0.7152 NPC213914
Intermediate Similarity 0.7151 NPC114974
Intermediate Similarity 0.7151 NPC84347
Intermediate Similarity 0.715 NPC62367
Intermediate Similarity 0.715 NPC473115
Intermediate Similarity 0.715 NPC294579
Intermediate Similarity 0.715 NPC158020
Intermediate Similarity 0.715 NPC6576
Intermediate Similarity 0.715 NPC187494
Intermediate Similarity 0.715 NPC212768
Intermediate Similarity 0.715 NPC319556
Intermediate Similarity 0.715 NPC144779
Intermediate Similarity 0.715 NPC473089
Intermediate Similarity 0.715 NPC75600
Intermediate Similarity 0.7128 NPC266249
Intermediate Similarity 0.712 NPC470279
Intermediate Similarity 0.7113 NPC472555
Intermediate Similarity 0.7113 NPC216428
Intermediate Similarity 0.7113 NPC301368
Intermediate Similarity 0.7113 NPC84815
Intermediate Similarity 0.7112 NPC82053
Intermediate Similarity 0.7092 NPC27802
Intermediate Similarity 0.7077 NPC477901
Intermediate Similarity 0.7067 NPC151489
Intermediate Similarity 0.7059 NPC12944
Intermediate Similarity 0.7059 NPC25442
Intermediate Similarity 0.7053 NPC123839
Intermediate Similarity 0.7049 NPC90229
Intermediate Similarity 0.7041 NPC477912
Intermediate Similarity 0.7041 NPC477903
Intermediate Similarity 0.7033 NPC146724
Intermediate Similarity 0.703 NPC298288
Intermediate Similarity 0.7011 NPC474916
Intermediate Similarity 0.7005 NPC127720
Intermediate Similarity 0.7005 NPC235364
Intermediate Similarity 0.7005 NPC477788
Intermediate Similarity 0.7005 NPC127026
Intermediate Similarity 0.7005 NPC477911
Intermediate Similarity 0.7 NPC83111
Remote Similarity 0.6994 NPC123906
Remote Similarity 0.6993 NPC71236
Remote Similarity 0.6982 NPC265100
Remote Similarity 0.6979 NPC118940
Remote Similarity 0.697 NPC250807
Remote Similarity 0.697 NPC471980
Remote Similarity 0.697 NPC76565
Remote Similarity 0.697 NPC57797
Remote Similarity 0.6968 NPC194541
Remote Similarity 0.6959 NPC70949
Remote Similarity 0.6948 NPC315320
Remote Similarity 0.6946 NPC138018
Remote Similarity 0.6935 NPC477902
Remote Similarity 0.6935 NPC477900
Remote Similarity 0.6935 NPC26881
Remote Similarity 0.6935 NPC328154
Remote Similarity 0.6935 NPC477899
Remote Similarity 0.6935 NPC233727
Remote Similarity 0.6935 NPC475498
Remote Similarity 0.6935 NPC475137
Remote Similarity 0.6935 NPC473850
Remote Similarity 0.6932 NPC61011
Remote Similarity 0.6927 NPC118084
Remote Similarity 0.6923 NPC242116
Remote Similarity 0.6918 NPC85443
Remote Similarity 0.6909 NPC472260
Remote Similarity 0.69 NPC473506
Remote Similarity 0.69 NPC148860
Remote Similarity 0.6895 NPC193238
Remote Similarity 0.6879 NPC253810
Remote Similarity 0.6872 NPC295158
Remote Similarity 0.6866 NPC146824
Remote Similarity 0.6866 NPC228377
Remote Similarity 0.6866 NPC122968
Remote Similarity 0.6866 NPC328186
Remote Similarity 0.6866 NPC14116
Remote Similarity 0.6866 NPC476110
Remote Similarity 0.6866 NPC285411
Remote Similarity 0.6866 NPC475601
Remote Similarity 0.6866 NPC475600
Remote Similarity 0.6866 NPC87152
Remote Similarity 0.6866 NPC477787
Remote Similarity 0.6866 NPC475631
Remote Similarity 0.6866 NPC124029
Remote Similarity 0.6866 NPC211920
Remote Similarity 0.6863 NPC471311
Remote Similarity 0.6863 NPC471313
Remote Similarity 0.6862 NPC57398
Remote Similarity 0.6853 NPC74360
Remote Similarity 0.6836 NPC73994
Remote Similarity 0.6832 NPC471977
Remote Similarity 0.6832 NPC470486
Remote Similarity 0.6832 NPC134384
Remote Similarity 0.6832 NPC471190
Remote Similarity 0.6832 NPC475644
Remote Similarity 0.6832 NPC311196
Remote Similarity 0.6832 NPC475362
Remote Similarity 0.6831 NPC56170
Remote Similarity 0.6818 NPC83774
Remote Similarity 0.6816 NPC46895
Remote Similarity 0.6812 NPC83987
Remote Similarity 0.6811 NPC77061
Remote Similarity 0.6806 NPC475835
Remote Similarity 0.6805 NPC80681
Remote Similarity 0.6802 NPC114637
Remote Similarity 0.6798 NPC91125
Remote Similarity 0.6792 NPC65408
Remote Similarity 0.6792 NPC472288

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  137.05
ALogP  0.0112
MLogP  1.9
XLogP  0.958
HDA  3
HBD  0
Rotatable Bonds  3
TPSA  39.19
RO5 Violation  0