Drug Information

Drug ID:  NPD8823
Drug Name:  Gimeracil
Molecular Formula:  C5H4ClNO2
Canonical SMILES:  Oc1ncc(c(c1)O)Cl
Standard InCHI:  InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
Standard InCHIKey:  ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD8823

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 0.8333 NPC151489
Intermediate Similarity 0.7919 NPC318935
Intermediate Similarity 0.7862 NPC174421
Intermediate Similarity 0.764 NPC473057
Intermediate Similarity 0.7546 NPC108469
Intermediate Similarity 0.7436 NPC220523
Intermediate Similarity 0.7347 NPC165370
Intermediate Similarity 0.7347 NPC306397
Intermediate Similarity 0.7347 NPC212125
Intermediate Similarity 0.7195 NPC25899
Intermediate Similarity 0.7152 NPC48192
Intermediate Similarity 0.7134 NPC113812
Intermediate Similarity 0.7078 NPC29702
Intermediate Similarity 0.7066 NPC471178
Intermediate Similarity 0.7029 NPC156059
Remote Similarity 0.697 NPC269919
Remote Similarity 0.697 NPC132680
Remote Similarity 0.6946 NPC471177
Remote Similarity 0.6946 NPC124542
Remote Similarity 0.6946 NPC59779
Remote Similarity 0.6923 NPC471312
Remote Similarity 0.6905 NPC97367
Remote Similarity 0.6901 NPC253810
Remote Similarity 0.6897 NPC149402
Remote Similarity 0.6879 NPC471596
Remote Similarity 0.6859 NPC328029
Remote Similarity 0.6848 NPC63562
Remote Similarity 0.6835 NPC280853
Remote Similarity 0.6805 NPC263439
Remote Similarity 0.6792 NPC245657
Remote Similarity 0.6792 NPC285016
Remote Similarity 0.6728 NPC167400
Remote Similarity 0.6721 NPC289786
Remote Similarity 0.6709 NPC114310
Remote Similarity 0.6686 NPC322976
Remote Similarity 0.6686 NPC324203
Remote Similarity 0.6686 NPC63338
Remote Similarity 0.6667 NPC471598
Remote Similarity 0.6667 NPC471594
Remote Similarity 0.6648 NPC55038
Remote Similarity 0.6647 NPC473764
Remote Similarity 0.6647 NPC314940
Remote Similarity 0.6608 NPC211187
Remote Similarity 0.6594 NPC83987
Remote Similarity 0.6585 NPC161292
Remote Similarity 0.6568 NPC138018
Remote Similarity 0.6564 NPC471323
Remote Similarity 0.6554 NPC96890
Remote Similarity 0.6538 NPC315320
Remote Similarity 0.6536 NPC161887
Remote Similarity 0.6536 NPC266551
Remote Similarity 0.6536 NPC219963
Remote Similarity 0.6524 NPC224928
Remote Similarity 0.6514 NPC121658
Remote Similarity 0.6514 NPC14651
Remote Similarity 0.6503 NPC470404
Remote Similarity 0.6503 NPC470403
Remote Similarity 0.6503 NPC470394
Remote Similarity 0.6486 NPC56170
Remote Similarity 0.6485 NPC302159
Remote Similarity 0.6457 NPC256828
Remote Similarity 0.6457 NPC476518
Remote Similarity 0.6456 NPC322488
Remote Similarity 0.6442 NPC60553
Remote Similarity 0.6433 NPC84508
Remote Similarity 0.6429 NPC153769
Remote Similarity 0.6424 NPC470395
Remote Similarity 0.642 NPC252590
Remote Similarity 0.6391 NPC36168
Remote Similarity 0.6383 NPC473053
Remote Similarity 0.6369 NPC184964
Remote Similarity 0.6364 NPC159630
Remote Similarity 0.6364 NPC230085
Remote Similarity 0.6359 NPC46580
Remote Similarity 0.6347 NPC257142
Remote Similarity 0.6346 NPC471311
Remote Similarity 0.6346 NPC471313
Remote Similarity 0.6319 NPC76540
Remote Similarity 0.6319 NPC231655
Remote Similarity 0.6307 NPC319456
Remote Similarity 0.6294 NPC312860
Remote Similarity 0.6292 NPC111624
Remote Similarity 0.6264 NPC79911
Remote Similarity 0.6257 NPC263455
Remote Similarity 0.625 NPC314002
Remote Similarity 0.625 NPC295158
Remote Similarity 0.625 NPC112741
Remote Similarity 0.6243 NPC146724
Remote Similarity 0.6243 NPC164340
Remote Similarity 0.6237 NPC472289
Remote Similarity 0.6235 NPC284348
Remote Similarity 0.623 NPC220765
Remote Similarity 0.6222 NPC288943
Remote Similarity 0.6209 NPC325705
Remote Similarity 0.6209 NPC52831
Remote Similarity 0.6207 NPC120798
Remote Similarity 0.6196 NPC204717
Remote Similarity 0.619 NPC27802
Remote Similarity 0.619 NPC226202
Remote Similarity 0.6188 NPC324611
Remote Similarity 0.6188 NPC283152
Remote Similarity 0.6188 NPC256893
Remote Similarity 0.6185 NPC116573
Remote Similarity 0.6175 NPC470474
Remote Similarity 0.6171 NPC177404
Remote Similarity 0.6162 NPC20249
Remote Similarity 0.6158 NPC326634
Remote Similarity 0.6154 NPC42979
Remote Similarity 0.6141 NPC133306
Remote Similarity 0.6133 NPC224764
Remote Similarity 0.6129 NPC171171
Remote Similarity 0.6108 NPC320394
Remote Similarity 0.6108 NPC62069
Remote Similarity 0.6107 NPC235843
Remote Similarity 0.6105 NPC329541
Remote Similarity 0.6105 NPC107287
Remote Similarity 0.6096 NPC206251
Remote Similarity 0.6096 NPC74382
Remote Similarity 0.6094 NPC90229
Remote Similarity 0.6089 NPC164664
Remote Similarity 0.6075 NPC42591
Remote Similarity 0.6071 NPC53144
Remote Similarity 0.6071 NPC200836
Remote Similarity 0.6067 NPC473901
Remote Similarity 0.6067 NPC98187
Remote Similarity 0.6056 NPC273532
Remote Similarity 0.6053 NPC99666
Remote Similarity 0.6053 NPC324149
Remote Similarity 0.6051 NPC155792
Remote Similarity 0.6042 NPC242209
Remote Similarity 0.6033 NPC271792
Remote Similarity 0.6033 NPC317010
Remote Similarity 0.6032 NPC3715
Remote Similarity 0.6024 NPC315348
Remote Similarity 0.6024 NPC32002
Remote Similarity 0.6011 NPC66083
Remote Similarity 0.6011 NPC36498
Remote Similarity 0.6 NPC197141
Remote Similarity 0.5991 NPC300114
Remote Similarity 0.5989 NPC95898
Remote Similarity 0.5987 NPC84268
Remote Similarity 0.598 NPC316403
Remote Similarity 0.5979 NPC192315
Remote Similarity 0.5979 NPC32771
Remote Similarity 0.5979 NPC44354
Remote Similarity 0.5978 NPC41717
Remote Similarity 0.5977 NPC33229
Remote Similarity 0.5957 NPC61350
Remote Similarity 0.5952 NPC476454
Remote Similarity 0.595 NPC18348
Remote Similarity 0.5949 NPC476167
Remote Similarity 0.5943 NPC169586
Remote Similarity 0.5939 NPC211813
Remote Similarity 0.5935 NPC11863
Remote Similarity 0.5934 NPC471294
Remote Similarity 0.5932 NPC131718
Remote Similarity 0.5928 NPC156704
Remote Similarity 0.5928 NPC77555
Remote Similarity 0.5922 NPC473822
Remote Similarity 0.5909 NPC297486
Remote Similarity 0.5909 NPC212742
Remote Similarity 0.5909 NPC240136
Remote Similarity 0.5909 NPC471402
Remote Similarity 0.5906 NPC9336
Remote Similarity 0.5899 NPC315214
Remote Similarity 0.5899 NPC47298
Remote Similarity 0.5895 NPC224327
Remote Similarity 0.5891 NPC85273
Remote Similarity 0.5886 NPC290094
Remote Similarity 0.5879 NPC470500
Remote Similarity 0.5879 NPC210256
Remote Similarity 0.5876 NPC222018
Remote Similarity 0.5871 NPC91958
Remote Similarity 0.5871 NPC143603
Remote Similarity 0.587 NPC476419
Remote Similarity 0.5866 NPC102423
Remote Similarity 0.5866 NPC159319
Remote Similarity 0.5866 NPC32028
Remote Similarity 0.5864 NPC134079
Remote Similarity 0.5855 NPC473821
Remote Similarity 0.5855 NPC106937
Remote Similarity 0.5851 NPC207851
Remote Similarity 0.5847 NPC259545
Remote Similarity 0.5838 NPC45459
Remote Similarity 0.5838 NPC213308
Remote Similarity 0.5838 NPC315491
Remote Similarity 0.5833 NPC202605
Remote Similarity 0.5833 NPC469390
Remote Similarity 0.5833 NPC112206
Remote Similarity 0.5829 NPC26872
Remote Similarity 0.5825 NPC93390
Remote Similarity 0.5824 NPC126481
Remote Similarity 0.5823 NPC56856
Remote Similarity 0.5821 NPC183777
Remote Similarity 0.5813 NPC309845
Remote Similarity 0.5813 NPC5145
Remote Similarity 0.581 NPC224632
Remote Similarity 0.581 NPC71079
Remote Similarity 0.5806 NPC72980
Remote Similarity 0.5806 NPC232340

Drug Structure

External Identifiers

TTD  
DrugBank   DB09257
ChEMBL   CHEMBL1730601
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   31652
CAS Number  103766-25-2

Drug Properties

Molecular Weight  144.99
ALogP  -0.1763
MLogP  1.57
XLogP  0.07
HDA  1
HBD  2
Rotatable Bonds  3
TPSA  53.35
RO5 Violation  0