Drug Information

Drug ID:  NPD180
Drug Name:  
Molecular Formula:  C10H11NO3
Canonical SMILES:  CCOC(=O)CC(=O)c1ccccn1
Standard InCHI:  InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3
Standard InCHIKey:  FQHXWZMJALFSJJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD180

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 0.8264 NPC313823
Intermediate Similarity 0.8086 NPC41717
Intermediate Similarity 0.8 NPC302159
Intermediate Similarity 0.7733 NPC207851
Intermediate Similarity 0.7669 NPC80681
Intermediate Similarity 0.76 NPC71236
Intermediate Similarity 0.7597 NPC472288
Intermediate Similarity 0.7578 NPC70406
Intermediate Similarity 0.7531 NPC251391
Intermediate Similarity 0.7529 NPC46895
Intermediate Similarity 0.7515 NPC253810
Intermediate Similarity 0.75 NPC85443
Intermediate Similarity 0.75 NPC70949
Intermediate Similarity 0.7468 NPC291517
Intermediate Similarity 0.7457 NPC61011
Intermediate Similarity 0.7451 NPC322488
Intermediate Similarity 0.7444 NPC135950
Intermediate Similarity 0.7443 NPC118084
Intermediate Similarity 0.7423 NPC107287
Intermediate Similarity 0.7416 NPC469489
Intermediate Similarity 0.7412 NPC249614
Intermediate Similarity 0.7407 NPC313889
Intermediate Similarity 0.7391 NPC105811
Intermediate Similarity 0.7386 NPC282103
Intermediate Similarity 0.7378 NPC209362
Intermediate Similarity 0.7377 NPC103361
Intermediate Similarity 0.7375 NPC467188
Intermediate Similarity 0.7362 NPC217021
Intermediate Similarity 0.7362 NPC470679
Intermediate Similarity 0.7356 NPC73994
Intermediate Similarity 0.7346 NPC123906
Intermediate Similarity 0.7341 NPC83774
Intermediate Similarity 0.7321 NPC265100
Intermediate Similarity 0.7308 NPC109922
Intermediate Similarity 0.7308 NPC328029
Intermediate Similarity 0.7301 NPC473878
Intermediate Similarity 0.7283 NPC123395
Intermediate Similarity 0.7262 NPC242116
Intermediate Similarity 0.7261 NPC114310
Intermediate Similarity 0.7244 NPC23215
Intermediate Similarity 0.7241 NPC157583
Intermediate Similarity 0.7211 NPC472070
Intermediate Similarity 0.7209 NPC273532
Intermediate Similarity 0.7193 NPC470894
Intermediate Similarity 0.719 NPC471589
Intermediate Similarity 0.7189 NPC81535
Intermediate Similarity 0.7186 NPC213914
Intermediate Similarity 0.7182 NPC138370
Intermediate Similarity 0.7178 NPC112741
Intermediate Similarity 0.7168 NPC477976
Intermediate Similarity 0.7159 NPC471997
Intermediate Similarity 0.7152 NPC472260
Intermediate Similarity 0.7143 NPC237188
Intermediate Similarity 0.7135 NPC285923
Intermediate Similarity 0.7135 NPC114637
Intermediate Similarity 0.7101 NPC470680
Intermediate Similarity 0.7101 NPC100104
Intermediate Similarity 0.7099 NPC159630
Intermediate Similarity 0.7099 NPC230085
Intermediate Similarity 0.7098 NPC318299
Intermediate Similarity 0.7088 NPC114974
Intermediate Similarity 0.7081 NPC106824
Intermediate Similarity 0.7073 NPC100726
Intermediate Similarity 0.7072 NPC209917
Intermediate Similarity 0.7066 NPC229055
Intermediate Similarity 0.7066 NPC263455
Intermediate Similarity 0.7065 NPC202812
Intermediate Similarity 0.7062 NPC317752
Intermediate Similarity 0.7044 NPC65408
Intermediate Similarity 0.7042 NPC231655
Intermediate Similarity 0.7041 NPC474492
Intermediate Similarity 0.7033 NPC154339
Intermediate Similarity 0.7029 NPC139763
Intermediate Similarity 0.7024 NPC74357
Intermediate Similarity 0.7011 NPC267343
Intermediate Similarity 0.7006 NPC312860
Intermediate Similarity 0.7005 NPC474767
Intermediate Similarity 0.7005 NPC284338
Intermediate Similarity 0.7 NPC327592
Intermediate Similarity 0.7 NPC322644
Intermediate Similarity 0.7 NPC295158
Remote Similarity 0.6989 NPC84347
Remote Similarity 0.6984 NPC328596
Remote Similarity 0.6984 NPC328318
Remote Similarity 0.6981 NPC64661
Remote Similarity 0.6981 NPC14448
Remote Similarity 0.6981 NPC138596
Remote Similarity 0.6981 NPC200397
Remote Similarity 0.6981 NPC167200
Remote Similarity 0.6981 NPC98156
Remote Similarity 0.6981 NPC195704
Remote Similarity 0.6981 NPC292434
Remote Similarity 0.6968 NPC470279
Remote Similarity 0.6964 NPC33229
Remote Similarity 0.6963 NPC472065
Remote Similarity 0.6963 NPC317373
Remote Similarity 0.6951 NPC167400
Remote Similarity 0.6935 NPC77061
Remote Similarity 0.6932 NPC469529
Remote Similarity 0.6927 NPC193238
Remote Similarity 0.6927 NPC191415
Remote Similarity 0.6923 NPC118940
Remote Similarity 0.6923 NPC278434
Remote Similarity 0.691 NPC55772
Remote Similarity 0.6907 NPC123839
Remote Similarity 0.6903 NPC471311
Remote Similarity 0.6903 NPC471313
Remote Similarity 0.6895 NPC472062
Remote Similarity 0.6895 NPC57398
Remote Similarity 0.6895 NPC472069
Remote Similarity 0.6895 NPC472063
Remote Similarity 0.6895 NPC143977
Remote Similarity 0.6889 NPC159125
Remote Similarity 0.6886 NPC471655
Remote Similarity 0.6885 NPC255909
Remote Similarity 0.6879 NPC42372
Remote Similarity 0.6879 NPC477975
Remote Similarity 0.6878 NPC121327
Remote Similarity 0.6875 NPC472064
Remote Similarity 0.6865 NPC216550
Remote Similarity 0.6854 NPC145885
Remote Similarity 0.6854 NPC84827
Remote Similarity 0.6854 NPC14113
Remote Similarity 0.6854 NPC111275
Remote Similarity 0.6845 NPC472116
Remote Similarity 0.6836 NPC293216
Remote Similarity 0.6835 NPC256893
Remote Similarity 0.6835 NPC324611
Remote Similarity 0.6828 NPC269886
Remote Similarity 0.6828 NPC81802
Remote Similarity 0.6828 NPC472210
Remote Similarity 0.6828 NPC472295
Remote Similarity 0.6828 NPC247735
Remote Similarity 0.6816 NPC126709
Remote Similarity 0.6816 NPC248041
Remote Similarity 0.6809 NPC90229
Remote Similarity 0.6804 NPC266249
Remote Similarity 0.68 NPC78020
Remote Similarity 0.6798 NPC267885
Remote Similarity 0.6796 NPC102755
Remote Similarity 0.6793 NPC103119
Remote Similarity 0.6792 NPC330326
Remote Similarity 0.6784 NPC116573
Remote Similarity 0.6782 NPC233380
Remote Similarity 0.6778 NPC477042
Remote Similarity 0.6778 NPC317010
Remote Similarity 0.6776 NPC194040
Remote Similarity 0.6774 NPC472292
Remote Similarity 0.6772 NPC477041
Remote Similarity 0.6772 NPC477044
Remote Similarity 0.6768 NPC101130
Remote Similarity 0.6768 NPC58268
Remote Similarity 0.6768 NPC114033
Remote Similarity 0.6768 NPC129412
Remote Similarity 0.676 NPC284775
Remote Similarity 0.6758 NPC477003
Remote Similarity 0.6755 NPC472293
Remote Similarity 0.6746 NPC284348
Remote Similarity 0.6742 NPC203468
Remote Similarity 0.6742 NPC110500
Remote Similarity 0.6742 NPC149155
Remote Similarity 0.674 NPC71037
Remote Similarity 0.6737 NPC472297
Remote Similarity 0.6737 NPC472296
Remote Similarity 0.6722 NPC283219
Remote Similarity 0.6717 NPC236668
Remote Similarity 0.6707 NPC12831
Remote Similarity 0.6707 NPC244087
Remote Similarity 0.6707 NPC97230
Remote Similarity 0.6707 NPC48171
Remote Similarity 0.6707 NPC77582
Remote Similarity 0.6707 NPC129753
Remote Similarity 0.6707 NPC169308
Remote Similarity 0.6707 NPC3698
Remote Similarity 0.6707 NPC209281
Remote Similarity 0.6707 NPC205604
Remote Similarity 0.6707 NPC74928
Remote Similarity 0.6707 NPC302717
Remote Similarity 0.6707 NPC286529
Remote Similarity 0.6707 NPC59839
Remote Similarity 0.6705 NPC473706
Remote Similarity 0.6703 NPC469358
Remote Similarity 0.6702 NPC157828
Remote Similarity 0.6702 NPC195239
Remote Similarity 0.6701 NPC82053
Remote Similarity 0.6685 NPC315555
Remote Similarity 0.6685 NPC62749
Remote Similarity 0.6685 NPC235684
Remote Similarity 0.6684 NPC474916
Remote Similarity 0.6684 NPC149708
Remote Similarity 0.6683 NPC146976
Remote Similarity 0.6667 NPC257142
Remote Similarity 0.6667 NPC83111
Remote Similarity 0.6667 NPC472119
Remote Similarity 0.6667 NPC11445
Remote Similarity 0.6667 NPC292361
Remote Similarity 0.6667 NPC29702
Remote Similarity 0.6667 NPC75135
Remote Similarity 0.6649 NPC477045
Remote Similarity 0.6649 NPC160127

Drug Structure

External Identifiers

TTD   DCL000787
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2736461
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  193.07
ALogP  0.0326
MLogP  2.12
XLogP  1.815
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  56.26
RO5 Violation  0