Drug Information

Drug ID:  NPD751
Drug Name:  
Molecular Formula:  C12H14N2O2
Canonical SMILES:  CCC1(CCC(=NC1=O)O)c1ccncc1
Standard InCHI:  InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
Standard InCHIKey:  QXKJWHWUDVQATH-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD751

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 0.8214 NPC471311
Intermediate Similarity 0.8214 NPC471313
Intermediate Similarity 0.8182 NPC322488
Intermediate Similarity 0.8112 NPC324611
Intermediate Similarity 0.7927 NPC248462
Intermediate Similarity 0.7838 NPC65408
Intermediate Similarity 0.7718 NPC471312
Intermediate Similarity 0.7708 NPC212125
Intermediate Similarity 0.7671 NPC315320
Intermediate Similarity 0.7651 NPC29702
Intermediate Similarity 0.763 NPC27802
Intermediate Similarity 0.761 NPC129721
Intermediate Similarity 0.7571 NPC91958
Intermediate Similarity 0.756 NPC471997
Intermediate Similarity 0.7552 NPC290094
Intermediate Similarity 0.7546 NPC41717
Intermediate Similarity 0.7545 NPC64436
Intermediate Similarity 0.75 NPC105811
Intermediate Similarity 0.7485 NPC477975
Intermediate Similarity 0.7484 NPC167400
Intermediate Similarity 0.7484 NPC209362
Intermediate Similarity 0.7484 NPC467188
Intermediate Similarity 0.7469 NPC282231
Intermediate Similarity 0.7468 NPC70406
Intermediate Similarity 0.7466 NPC306397
Intermediate Similarity 0.7447 NPC143603
Intermediate Similarity 0.7415 NPC471589
Intermediate Similarity 0.7413 NPC265605
Intermediate Similarity 0.7413 NPC48564
Intermediate Similarity 0.7413 NPC182570
Intermediate Similarity 0.7407 NPC76540
Intermediate Similarity 0.7407 NPC279918
Intermediate Similarity 0.7397 NPC202957
Intermediate Similarity 0.7397 NPC169625
Intermediate Similarity 0.7394 NPC78020
Intermediate Similarity 0.7383 NPC256893
Intermediate Similarity 0.7381 NPC267885
Intermediate Similarity 0.7376 NPC297486
Intermediate Similarity 0.7376 NPC471402
Intermediate Similarity 0.7376 NPC240136
Intermediate Similarity 0.7368 NPC114310
Intermediate Similarity 0.7365 NPC477976
Intermediate Similarity 0.7347 NPC165370
Intermediate Similarity 0.7333 NPC474561
Intermediate Similarity 0.7333 NPC330326
Intermediate Similarity 0.7333 NPC49954
Intermediate Similarity 0.7321 NPC203468
Intermediate Similarity 0.7321 NPC110500
Intermediate Similarity 0.7321 NPC149155
Intermediate Similarity 0.7312 NPC251391
Intermediate Similarity 0.7308 NPC471323
Intermediate Similarity 0.7308 NPC230085
Intermediate Similarity 0.7308 NPC159630
Intermediate Similarity 0.7297 NPC89490
Intermediate Similarity 0.7296 NPC313889
Intermediate Similarity 0.7294 NPC126709
Intermediate Similarity 0.7294 NPC213468
Intermediate Similarity 0.7294 NPC248041
Intermediate Similarity 0.7284 NPC213914
Intermediate Similarity 0.7278 NPC477974
Intermediate Similarity 0.7273 NPC117244
Intermediate Similarity 0.7273 NPC473763
Intermediate Similarity 0.7267 NPC101165
Intermediate Similarity 0.7267 NPC263455
Intermediate Similarity 0.7267 NPC471322
Intermediate Similarity 0.726 NPC476322
Intermediate Similarity 0.7248 NPC329896
Intermediate Similarity 0.7248 NPC475105
Intermediate Similarity 0.7248 NPC475090
Intermediate Similarity 0.723 NPC278451
Intermediate Similarity 0.7229 NPC54988
Intermediate Similarity 0.7225 NPC228835
Intermediate Similarity 0.7219 NPC139763
Intermediate Similarity 0.7212 NPC473057
Intermediate Similarity 0.7212 NPC194640
Intermediate Similarity 0.7212 NPC97367
Intermediate Similarity 0.7211 NPC166424
Intermediate Similarity 0.7211 NPC245244
Intermediate Similarity 0.7211 NPC146373
Intermediate Similarity 0.7205 NPC107287
Intermediate Similarity 0.7205 NPC312860
Intermediate Similarity 0.7193 NPC55772
Intermediate Similarity 0.7193 NPC283219
Intermediate Similarity 0.7193 NPC11126
Intermediate Similarity 0.719 NPC328029
Intermediate Similarity 0.7186 NPC63751
Intermediate Similarity 0.717 NPC112741
Intermediate Similarity 0.716 NPC229055
Intermediate Similarity 0.7152 NPC71079
Intermediate Similarity 0.7143 NPC472260
Intermediate Similarity 0.7143 NPC27740
Intermediate Similarity 0.7143 NPC62749
Intermediate Similarity 0.7143 NPC235843
Intermediate Similarity 0.7135 NPC111275
Intermediate Similarity 0.7134 NPC113812
Intermediate Similarity 0.7134 NPC80681
Intermediate Similarity 0.7126 NPC207851
Intermediate Similarity 0.7126 NPC98187
Intermediate Similarity 0.7126 NPC165495
Intermediate Similarity 0.7125 NPC123906
Intermediate Similarity 0.7123 NPC329825
Intermediate Similarity 0.7118 NPC469938
Intermediate Similarity 0.7117 NPC74357
Intermediate Similarity 0.7108 NPC474217
Intermediate Similarity 0.7102 NPC17059
Intermediate Similarity 0.7101 NPC249614
Intermediate Similarity 0.7099 NPC73952
Intermediate Similarity 0.7099 NPC469765
Intermediate Similarity 0.7099 NPC469786
Intermediate Similarity 0.7099 NPC25008
Intermediate Similarity 0.7099 NPC259644
Intermediate Similarity 0.7099 NPC469763
Intermediate Similarity 0.7099 NPC469760
Intermediate Similarity 0.7093 NPC164340
Intermediate Similarity 0.7086 NPC282398
Intermediate Similarity 0.7075 NPC46358
Intermediate Similarity 0.7069 NPC159125
Intermediate Similarity 0.7066 NPC471178
Intermediate Similarity 0.7066 NPC85918
Intermediate Similarity 0.7063 NPC100726
Intermediate Similarity 0.7055 NPC211572
Intermediate Similarity 0.7055 NPC212376
Intermediate Similarity 0.7055 NPC75540
Intermediate Similarity 0.7055 NPC80597
Intermediate Similarity 0.7055 NPC70922
Intermediate Similarity 0.7052 NPC15840
Intermediate Similarity 0.7045 NPC94752
Intermediate Similarity 0.7045 NPC118084
Intermediate Similarity 0.7045 NPC235684
Intermediate Similarity 0.7035 NPC248454
Intermediate Similarity 0.7035 NPC84827
Intermediate Similarity 0.7035 NPC14113
Intermediate Similarity 0.7035 NPC145885
Intermediate Similarity 0.703 NPC293487
Intermediate Similarity 0.7024 NPC160105
Intermediate Similarity 0.7024 NPC56233
Intermediate Similarity 0.7024 NPC127730
Intermediate Similarity 0.7024 NPC108469
Intermediate Similarity 0.7024 NPC278366
Intermediate Similarity 0.702 NPC476131
Intermediate Similarity 0.7018 NPC469529
Intermediate Similarity 0.7012 NPC285469
Intermediate Similarity 0.7006 NPC478182
Intermediate Similarity 0.7006 NPC265100
Intermediate Similarity 0.7 NPC273532
Remote Similarity 0.6983 NPC114974
Remote Similarity 0.6982 NPC70949
Remote Similarity 0.6982 NPC201700
Remote Similarity 0.6975 NPC473878
Remote Similarity 0.6974 NPC69914
Remote Similarity 0.6971 NPC327373
Remote Similarity 0.6971 NPC325093
Remote Similarity 0.6971 NPC322043
Remote Similarity 0.697 NPC469762
Remote Similarity 0.6966 NPC44354
Remote Similarity 0.6966 NPC321708
Remote Similarity 0.6966 NPC213629
Remote Similarity 0.6963 NPC83987
Remote Similarity 0.6961 NPC146724
Remote Similarity 0.6957 NPC252338
Remote Similarity 0.6954 NPC24864
Remote Similarity 0.6946 NPC471177
Remote Similarity 0.6946 NPC59779
Remote Similarity 0.6946 NPC124542
Remote Similarity 0.6937 NPC314372
Remote Similarity 0.6936 NPC157583
Remote Similarity 0.6936 NPC59269
Remote Similarity 0.6933 NPC470679
Remote Similarity 0.6933 NPC217021
Remote Similarity 0.6932 NPC46895
Remote Similarity 0.6932 NPC285923
Remote Similarity 0.6923 NPC314102
Remote Similarity 0.6923 NPC251722
Remote Similarity 0.6918 NPC190296
Remote Similarity 0.6914 NPC113626
Remote Similarity 0.6914 NPC71037
Remote Similarity 0.6913 NPC474926
Remote Similarity 0.691 NPC325775
Remote Similarity 0.691 NPC328798
Remote Similarity 0.6909 NPC469785
Remote Similarity 0.6906 NPC103230
Remote Similarity 0.6906 NPC231655
Remote Similarity 0.6905 NPC478184
Remote Similarity 0.6905 NPC311276
Remote Similarity 0.6897 NPC219336
Remote Similarity 0.6894 NPC302159
Remote Similarity 0.6893 NPC318020
Remote Similarity 0.6885 NPC227582
Remote Similarity 0.6882 NPC57398
Remote Similarity 0.6875 NPC163055
Remote Similarity 0.6872 NPC182814
Remote Similarity 0.6871 NPC471655
Remote Similarity 0.6868 NPC202812
Remote Similarity 0.6868 NPC135950
Remote Similarity 0.6867 NPC151489
Remote Similarity 0.686 NPC314603
Remote Similarity 0.6857 NPC271792
Remote Similarity 0.6857 NPC61011
Remote Similarity 0.6854 NPC478077
Remote Similarity 0.6854 NPC315555

Drug Structure

External Identifiers

TTD   DNC003668
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56487
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.11
ALogP  -0.817
MLogP  2.34
XLogP  1.565
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  62.55
RO5 Violation  0