Drug Information

Drug ID:  NPD9075
Drug Name:  
Molecular Formula:  C6H5NO2
Canonical SMILES:  c1([2H])nc([2H])c(c(c1[2H])[2H])C(=O)O
Standard InCHI:  InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i1D,2D,3D,4D
Standard InCHIKey:  PVNIIMVLHYAWGP-RHQRLBAQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9075

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 NPC167400
High Similarity 0.9496 NPC230085
High Similarity 0.9496 NPC159630
High Similarity 0.9315 NPC113812
High Similarity 0.9306 NPC312860
High Similarity 0.9296 NPC112741
High Similarity 0.9241 NPC263455
High Similarity 0.9065 NPC114310
High Similarity 0.9041 NPC107287
High Similarity 0.8831 NPC273532
High Similarity 0.8723 NPC29702
High Similarity 0.85 NPC317010
Intermediate Similarity 0.8428 NPC476419
Intermediate Similarity 0.8417 NPC212125
Intermediate Similarity 0.8417 NPC306397
Intermediate Similarity 0.8417 NPC165370
Intermediate Similarity 0.838 NPC322488
Intermediate Similarity 0.8357 NPC471589
Intermediate Similarity 0.8322 NPC302159
Intermediate Similarity 0.821 NPC164340
Intermediate Similarity 0.8165 NPC41717
Intermediate Similarity 0.8125 NPC249614
Intermediate Similarity 0.7904 NPC207851
Intermediate Similarity 0.7824 NPC44354
Intermediate Similarity 0.7771 NPC33229
Intermediate Similarity 0.7718 NPC328029
Intermediate Similarity 0.7661 NPC278434
Intermediate Similarity 0.7639 NPC151489
Intermediate Similarity 0.7597 NPC471323
Intermediate Similarity 0.7517 NPC194541
Intermediate Similarity 0.7514 NPC329024
Intermediate Similarity 0.7514 NPC90229
Intermediate Similarity 0.75 NPC146724
Intermediate Similarity 0.7472 NPC59033
Intermediate Similarity 0.7472 NPC317672
Intermediate Similarity 0.7472 NPC474916
Intermediate Similarity 0.7471 NPC83111
Intermediate Similarity 0.7452 NPC105811
Intermediate Similarity 0.7451 NPC85443
Intermediate Similarity 0.7438 NPC209362
Intermediate Similarity 0.7436 NPC467188
Intermediate Similarity 0.74 NPC330326
Intermediate Similarity 0.7383 NPC315320
Intermediate Similarity 0.7377 NPC309498
Intermediate Similarity 0.7374 NPC324245
Intermediate Similarity 0.7374 NPC320748
Intermediate Similarity 0.7365 NPC253810
Intermediate Similarity 0.736 NPC109922
Intermediate Similarity 0.7346 NPC213914
Intermediate Similarity 0.7341 NPC282103
Intermediate Similarity 0.733 NPC114974
Intermediate Similarity 0.7312 NPC70406
Intermediate Similarity 0.7303 NPC135950
Intermediate Similarity 0.7297 NPC63041
Intermediate Similarity 0.7293 NPC79223
Intermediate Similarity 0.7258 NPC48042
Intermediate Similarity 0.7258 NPC472550
Intermediate Similarity 0.7258 NPC472752
Intermediate Similarity 0.7258 NPC304179
Intermediate Similarity 0.7256 NPC322644
Intermediate Similarity 0.7253 NPC32451
Intermediate Similarity 0.7253 NPC328559
Intermediate Similarity 0.725 NPC313889
Intermediate Similarity 0.7248 NPC313823
Intermediate Similarity 0.7241 NPC295158
Intermediate Similarity 0.7239 NPC138018
Intermediate Similarity 0.7238 NPC103361
Intermediate Similarity 0.7228 NPC25442
Intermediate Similarity 0.7228 NPC12944
Intermediate Similarity 0.7226 NPC76540
Intermediate Similarity 0.7222 NPC229055
Intermediate Similarity 0.7219 NPC309845
Intermediate Similarity 0.7213 NPC57398
Intermediate Similarity 0.7207 NPC202812
Intermediate Similarity 0.7193 NPC219848
Intermediate Similarity 0.7191 NPC56170
Intermediate Similarity 0.7181 NPC471313
Intermediate Similarity 0.7181 NPC471311
Intermediate Similarity 0.7178 NPC74357
Intermediate Similarity 0.716 NPC302647
Intermediate Similarity 0.716 NPC251391
Intermediate Similarity 0.7151 NPC256268
Intermediate Similarity 0.7151 NPC156044
Intermediate Similarity 0.7143 NPC476467
Intermediate Similarity 0.7143 NPC311282
Intermediate Similarity 0.7143 NPC472553
Intermediate Similarity 0.7135 NPC138370
Intermediate Similarity 0.7135 NPC289086
Intermediate Similarity 0.7105 NPC174421
Intermediate Similarity 0.7086 NPC285923
Intermediate Similarity 0.7079 NPC469489
Intermediate Similarity 0.7071 NPC27802
Intermediate Similarity 0.707 NPC318935
Intermediate Similarity 0.7068 NPC319128
Intermediate Similarity 0.7068 NPC228331
Intermediate Similarity 0.7031 NPC477909
Intermediate Similarity 0.7031 NPC477910
Intermediate Similarity 0.7031 NPC470306
Intermediate Similarity 0.7031 NPC42678
Intermediate Similarity 0.7031 NPC477907
Intermediate Similarity 0.7029 NPC243058
Intermediate Similarity 0.7024 NPC471178
Intermediate Similarity 0.7021 NPC470190
Intermediate Similarity 0.7011 NPC325705
Intermediate Similarity 0.7011 NPC52831
Intermediate Similarity 0.701 NPC216428
Remote Similarity 0.6995 NPC475408
Remote Similarity 0.6995 NPC477908
Remote Similarity 0.6995 NPC471016
Remote Similarity 0.6995 NPC471014
Remote Similarity 0.6995 NPC6981
Remote Similarity 0.6995 NPC206343
Remote Similarity 0.6994 NPC109158
Remote Similarity 0.6993 NPC256893
Remote Similarity 0.6993 NPC324611
Remote Similarity 0.6989 NPC203635
Remote Similarity 0.6977 NPC303225
Remote Similarity 0.6975 NPC123906
Remote Similarity 0.6964 NPC473057
Remote Similarity 0.6964 NPC265100
Remote Similarity 0.6964 NPC97367
Remote Similarity 0.6963 NPC111732
Remote Similarity 0.6959 NPC144779
Remote Similarity 0.6959 NPC294579
Remote Similarity 0.6959 NPC62367
Remote Similarity 0.6957 NPC123395
Remote Similarity 0.6941 NPC470894
Remote Similarity 0.6941 NPC319456
Remote Similarity 0.6941 NPC70949
Remote Similarity 0.6932 NPC327373
Remote Similarity 0.6923 NPC84815
Remote Similarity 0.6923 NPC301368
Remote Similarity 0.6923 NPC472555
Remote Similarity 0.6912 NPC83987
Remote Similarity 0.6911 NPC40919
Remote Similarity 0.6911 NPC470189
Remote Similarity 0.691 NPC90415
Remote Similarity 0.6897 NPC111275
Remote Similarity 0.689 NPC472260
Remote Similarity 0.6889 NPC154339
Remote Similarity 0.6882 NPC98187
Remote Similarity 0.6882 NPC155792
Remote Similarity 0.6882 NPC108469
Remote Similarity 0.6879 NPC472288
Remote Similarity 0.6878 NPC183777
Remote Similarity 0.6875 NPC280473
Remote Similarity 0.6875 NPC323551
Remote Similarity 0.6863 NPC71236
Remote Similarity 0.6862 NPC472259
Remote Similarity 0.6853 NPC477912
Remote Similarity 0.6853 NPC235843
Remote Similarity 0.6842 NPC78020
Remote Similarity 0.6839 NPC41724
Remote Similarity 0.6839 NPC165837
Remote Similarity 0.6839 NPC51008
Remote Similarity 0.6821 NPC191310
Remote Similarity 0.6818 NPC127026
Remote Similarity 0.6818 NPC477911
Remote Similarity 0.6818 NPC127720
Remote Similarity 0.6818 NPC471997
Remote Similarity 0.6811 NPC248782
Remote Similarity 0.6805 NPC242116
Remote Similarity 0.6805 NPC59779
Remote Similarity 0.6805 NPC124542
Remote Similarity 0.6805 NPC471177
Remote Similarity 0.6804 NPC264674
Remote Similarity 0.6804 NPC4421
Remote Similarity 0.6789 NPC193238
Remote Similarity 0.6786 NPC80681
Remote Similarity 0.6784 NPC76565
Remote Similarity 0.6784 NPC471980
Remote Similarity 0.6784 NPC250807
Remote Similarity 0.6784 NPC229893
Remote Similarity 0.6784 NPC57797
Remote Similarity 0.6782 NPC139763
Remote Similarity 0.6778 NPC36498
Remote Similarity 0.6776 NPC103230
Remote Similarity 0.6776 NPC267343
Remote Similarity 0.6772 NPC65408
Remote Similarity 0.6772 NPC471312
Remote Similarity 0.6769 NPC193361
Remote Similarity 0.6769 NPC207531
Remote Similarity 0.6769 NPC62844
Remote Similarity 0.676 NPC241025
Remote Similarity 0.6754 NPC171787
Remote Similarity 0.6751 NPC74360
Remote Similarity 0.675 NPC477902
Remote Similarity 0.675 NPC473850
Remote Similarity 0.675 NPC328154
Remote Similarity 0.675 NPC233727
Remote Similarity 0.675 NPC475137
Remote Similarity 0.675 NPC475498
Remote Similarity 0.6748 NPC220523
Remote Similarity 0.6742 NPC325093
Remote Similarity 0.6742 NPC322043
Remote Similarity 0.674 NPC75544
Remote Similarity 0.6735 NPC240136
Remote Similarity 0.6735 NPC297486
Remote Similarity 0.6735 NPC471402
Remote Similarity 0.6723 NPC61011

Drug Structure

External Identifiers

TTD   DAP001546
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   12198448
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  123.03
ALogP  -0.2398
MLogP  1.79
XLogP  0.637
HDA  3
HBD  1
Rotatable Bonds  2
TPSA  50.19
RO5 Violation  0