Drug Information

Drug ID:  NPD9398
Drug Name:  
Molecular Formula:  C8H12N2O2
Canonical SMILES:  NCc1c(CO)cnc(c1O)C
Standard InCHI:  InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
Standard InCHIKey:  NHZMQXZHNVQTQA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9398

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 NPC63338
High Similarity 1.0 NPC324203
High Similarity 1.0 NPC322976
High Similarity 0.9728 NPC63562
High Similarity 0.9597 NPC132680
High Similarity 0.9597 NPC269919
High Similarity 0.9481 NPC256828
High Similarity 0.9346 NPC263439
High Similarity 0.9221 NPC211187
High Similarity 0.872 NPC52831
High Similarity 0.872 NPC325705
Intermediate Similarity 0.8304 NPC36498
Intermediate Similarity 0.8205 NPC220523
Intermediate Similarity 0.7888 NPC153769
Intermediate Similarity 0.7797 NPC3715
Intermediate Similarity 0.7706 NPC252590
Intermediate Similarity 0.7647 NPC473764
Intermediate Similarity 0.7647 NPC314940
Intermediate Similarity 0.764 NPC161292
Intermediate Similarity 0.7625 NPC471598
Intermediate Similarity 0.7604 NPC477110
Intermediate Similarity 0.7597 NPC174421
Intermediate Similarity 0.7562 NPC470394
Intermediate Similarity 0.7562 NPC470403
Intermediate Similarity 0.7562 NPC470404
Intermediate Similarity 0.7547 NPC318935
Intermediate Similarity 0.7532 NPC471596
Intermediate Similarity 0.7486 NPC46580
Intermediate Similarity 0.7485 NPC138018
Intermediate Similarity 0.7484 NPC280853
Intermediate Similarity 0.7472 NPC314002
Intermediate Similarity 0.7471 NPC471178
Intermediate Similarity 0.7469 NPC470395
Intermediate Similarity 0.7459 NPC476167
Intermediate Similarity 0.7451 NPC306397
Intermediate Similarity 0.7451 NPC165370
Intermediate Similarity 0.7451 NPC212125
Intermediate Similarity 0.7438 NPC245657
Intermediate Similarity 0.7438 NPC285016
Intermediate Similarity 0.7416 NPC204717
Intermediate Similarity 0.7412 NPC473057
Intermediate Similarity 0.7405 NPC192315
Intermediate Similarity 0.736 NPC220765
Intermediate Similarity 0.7344 NPC5145
Intermediate Similarity 0.7333 NPC171171
Intermediate Similarity 0.733 NPC18348
Intermediate Similarity 0.733 NPC96890
Intermediate Similarity 0.7326 NPC108469
Intermediate Similarity 0.7312 NPC471594
Intermediate Similarity 0.7303 NPC161887
Intermediate Similarity 0.7303 NPC219963
Intermediate Similarity 0.7296 NPC29702
Intermediate Similarity 0.7296 NPC328029
Intermediate Similarity 0.7294 NPC25899
Intermediate Similarity 0.7273 NPC194724
Intermediate Similarity 0.7251 NPC124542
Intermediate Similarity 0.7251 NPC59779
Intermediate Similarity 0.7251 NPC471177
Intermediate Similarity 0.7247 NPC478032
Intermediate Similarity 0.7246 NPC284348
Intermediate Similarity 0.7245 NPC470799
Intermediate Similarity 0.7245 NPC8022
Intermediate Similarity 0.724 NPC477111
Intermediate Similarity 0.7235 NPC84508
Intermediate Similarity 0.7232 NPC184964
Intermediate Similarity 0.7225 NPC477113
Intermediate Similarity 0.7209 NPC102423
Intermediate Similarity 0.7209 NPC97367
Intermediate Similarity 0.7204 NPC251090
Intermediate Similarity 0.72 NPC302647
Intermediate Similarity 0.7191 NPC42979
Intermediate Similarity 0.7188 NPC316403
Intermediate Similarity 0.7184 NPC319456
Intermediate Similarity 0.7184 NPC44161
Intermediate Similarity 0.7176 NPC116573
Intermediate Similarity 0.7175 NPC224764
Intermediate Similarity 0.7173 NPC470500
Intermediate Similarity 0.7158 NPC32771
Intermediate Similarity 0.7151 NPC48192
Intermediate Similarity 0.7135 NPC99666
Intermediate Similarity 0.7127 NPC207851
Intermediate Similarity 0.7112 NPC242209
Intermediate Similarity 0.7111 NPC266551
Intermediate Similarity 0.711 NPC469813
Intermediate Similarity 0.711 NPC476446
Intermediate Similarity 0.711 NPC78375
Intermediate Similarity 0.7102 NPC253810
Intermediate Similarity 0.7097 NPC151489
Intermediate Similarity 0.7097 NPC226202
Intermediate Similarity 0.7093 NPC131718
Intermediate Similarity 0.7091 NPC471323
Intermediate Similarity 0.7079 NPC150048
Intermediate Similarity 0.7079 NPC203754
Intermediate Similarity 0.7076 NPC212742
Intermediate Similarity 0.7074 NPC156704
Intermediate Similarity 0.7074 NPC224928
Intermediate Similarity 0.7072 NPC48938
Intermediate Similarity 0.7068 NPC470678
Intermediate Similarity 0.7066 NPC257142
Intermediate Similarity 0.7062 NPC313791
Intermediate Similarity 0.7059 NPC244536
Intermediate Similarity 0.7045 NPC126481
Intermediate Similarity 0.7044 NPC256893
Intermediate Similarity 0.7035 NPC230869
Intermediate Similarity 0.7033 NPC284559
Intermediate Similarity 0.7006 NPC158129
Intermediate Similarity 0.7005 NPC307963
Intermediate Similarity 0.7005 NPC329541
Intermediate Similarity 0.7005 NPC106937
Intermediate Similarity 0.7 NPC314270
Remote Similarity 0.6995 NPC295158
Remote Similarity 0.6984 NPC77555
Remote Similarity 0.6984 NPC267928
Remote Similarity 0.6977 NPC475870
Remote Similarity 0.6968 NPC326634
Remote Similarity 0.6966 NPC259545
Remote Similarity 0.6965 NPC313804
Remote Similarity 0.6965 NPC315804
Remote Similarity 0.6963 NPC315491
Remote Similarity 0.6963 NPC45459
Remote Similarity 0.6963 NPC19872
Remote Similarity 0.6957 NPC314573
Remote Similarity 0.6954 NPC79911
Remote Similarity 0.6952 NPC324149
Remote Similarity 0.6939 NPC185782
Remote Similarity 0.6932 NPC41717
Remote Similarity 0.6923 NPC88008
Remote Similarity 0.6919 NPC26679
Remote Similarity 0.6915 NPC173080
Remote Similarity 0.6914 NPC162268
Remote Similarity 0.691 NPC273532
Remote Similarity 0.6907 NPC47059
Remote Similarity 0.6907 NPC472259
Remote Similarity 0.6907 NPC165349
Remote Similarity 0.6907 NPC329708
Remote Similarity 0.6907 NPC118832
Remote Similarity 0.6907 NPC475070
Remote Similarity 0.6907 NPC264166
Remote Similarity 0.6907 NPC274291
Remote Similarity 0.6906 NPC232340
Remote Similarity 0.6902 NPC311282
Remote Similarity 0.6902 NPC241025
Remote Similarity 0.6902 NPC42591
Remote Similarity 0.6897 NPC120798
Remote Similarity 0.6882 NPC75544
Remote Similarity 0.6882 NPC296527
Remote Similarity 0.6878 NPC93390
Remote Similarity 0.6875 NPC249040
Remote Similarity 0.6875 NPC213308
Remote Similarity 0.6867 NPC60553
Remote Similarity 0.6857 NPC71079
Remote Similarity 0.6857 NPC47298
Remote Similarity 0.6857 NPC315214
Remote Similarity 0.6857 NPC177404
Remote Similarity 0.6856 NPC245816
Remote Similarity 0.6856 NPC200836
Remote Similarity 0.6856 NPC476138
Remote Similarity 0.6856 NPC475774
Remote Similarity 0.6848 NPC320394
Remote Similarity 0.6845 NPC76748
Remote Similarity 0.6842 NPC13880
Remote Similarity 0.6834 NPC316981
Remote Similarity 0.6825 NPC473821
Remote Similarity 0.6818 NPC159319
Remote Similarity 0.6818 NPC11464
Remote Similarity 0.6818 NPC474217
Remote Similarity 0.6818 NPC32028
Remote Similarity 0.6816 NPC142901
Remote Similarity 0.6816 NPC249614
Remote Similarity 0.6813 NPC72980
Remote Similarity 0.6811 NPC20249
Remote Similarity 0.6811 NPC62510
Remote Similarity 0.6809 NPC92111
Remote Similarity 0.6809 NPC114974
Remote Similarity 0.6806 NPC78767
Remote Similarity 0.6806 NPC473814
Remote Similarity 0.6804 NPC211813
Remote Similarity 0.68 NPC162530
Remote Similarity 0.6791 NPC472289
Remote Similarity 0.6788 NPC315957
Remote Similarity 0.678 NPC85918
Remote Similarity 0.6778 NPC471294
Remote Similarity 0.6772 NPC133140
Remote Similarity 0.6772 NPC195268
Remote Similarity 0.677 NPC315320
Remote Similarity 0.6769 NPC53144
Remote Similarity 0.6763 NPC263455
Remote Similarity 0.6751 NPC183777
Remote Similarity 0.675 NPC219087
Remote Similarity 0.6743 NPC113812
Remote Similarity 0.6742 NPC127730
Remote Similarity 0.6742 NPC54988
Remote Similarity 0.6742 NPC278366
Remote Similarity 0.6739 NPC314394
Remote Similarity 0.6737 NPC289786
Remote Similarity 0.6734 NPC309845
Remote Similarity 0.6733 NPC288349
Remote Similarity 0.6728 NPC324611
Remote Similarity 0.6723 NPC311276
Remote Similarity 0.6722 NPC121658

Drug Structure

External Identifiers

TTD   DNCL002966
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1052
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  168.09
ALogP  -1.2078
MLogP  1.9
XLogP  -0.744
HDA  3
HBD  3
Rotatable Bonds  6
TPSA  79.37
RO5 Violation  0