Drug Information

Drug ID:  NPD9076
Drug Name:  
Molecular Formula:  C6H6BrNO
Canonical SMILES:  OCc1ccc(cn1)Br
Standard InCHI:  InChI=1S/C6H6BrNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2
Standard InCHIKey:  RUCZFWMEACWFER-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9076

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 0.8429 NPC328029
Intermediate Similarity 0.8288 NPC220523
Intermediate Similarity 0.8116 NPC165370
Intermediate Similarity 0.7919 NPC302159
Intermediate Similarity 0.7842 NPC151489
Intermediate Similarity 0.7762 NPC174421
Intermediate Similarity 0.773 NPC306397
Intermediate Similarity 0.773 NPC212125
Intermediate Similarity 0.7639 NPC256893
Intermediate Similarity 0.7557 NPC231655
Intermediate Similarity 0.7467 NPC318935
Intermediate Similarity 0.7432 NPC29702
Intermediate Similarity 0.7278 NPC63562
Intermediate Similarity 0.7255 NPC470403
Intermediate Similarity 0.7255 NPC470404
Intermediate Similarity 0.7255 NPC470394
Intermediate Similarity 0.7239 NPC41717
Intermediate Similarity 0.7231 NPC83987
Intermediate Similarity 0.7211 NPC315320
Intermediate Similarity 0.7188 NPC132680
Intermediate Similarity 0.7188 NPC269919
Intermediate Similarity 0.7186 NPC203754
Intermediate Similarity 0.7186 NPC150048
Intermediate Similarity 0.7182 NPC470505
Intermediate Similarity 0.7161 NPC470395
Intermediate Similarity 0.7152 NPC114310
Intermediate Similarity 0.7152 NPC314940
Intermediate Similarity 0.7152 NPC473764
Intermediate Similarity 0.7123 NPC471311
Intermediate Similarity 0.7123 NPC471313
Intermediate Similarity 0.7118 NPC219963
Intermediate Similarity 0.7117 NPC102423
Intermediate Similarity 0.7114 NPC322488
Intermediate Similarity 0.7108 NPC253810
Intermediate Similarity 0.7108 NPC273532
Intermediate Similarity 0.7099 NPC324203
Intermediate Similarity 0.7099 NPC322976
Intermediate Similarity 0.7099 NPC63338
Intermediate Similarity 0.7099 NPC25899
Intermediate Similarity 0.7097 NPC471323
Intermediate Similarity 0.7081 NPC138018
Intermediate Similarity 0.7081 NPC475870
Intermediate Similarity 0.7076 NPC48938
Intermediate Similarity 0.7075 NPC313823
Intermediate Similarity 0.7059 NPC316811
Intermediate Similarity 0.7059 NPC85443
Intermediate Similarity 0.7055 NPC48192
Intermediate Similarity 0.7047 NPC324611
Intermediate Similarity 0.7044 NPC109158
Intermediate Similarity 0.7035 NPC207851
Intermediate Similarity 0.7022 NPC77061
Intermediate Similarity 0.7012 NPC263439
Remote Similarity 0.6994 NPC473706
Remote Similarity 0.6975 NPC212742
Remote Similarity 0.6957 NPC33229
Remote Similarity 0.6957 NPC263455
Remote Similarity 0.6943 NPC167400
Remote Similarity 0.6937 NPC153769
Remote Similarity 0.6937 NPC284348
Remote Similarity 0.6919 NPC266551
Remote Similarity 0.6919 NPC161887
Remote Similarity 0.6912 NPC76540
Remote Similarity 0.6909 NPC211187
Remote Similarity 0.689 NPC131718
Remote Similarity 0.6884 NPC27802
Remote Similarity 0.6864 NPC313791
Remote Similarity 0.6807 NPC162268
Remote Similarity 0.6805 NPC158129
Remote Similarity 0.6805 NPC252590
Remote Similarity 0.6793 NPC473761
Remote Similarity 0.6792 NPC161292
Remote Similarity 0.6786 NPC319456
Remote Similarity 0.6763 NPC478023
Remote Similarity 0.675 NPC257142
Remote Similarity 0.6747 NPC124542
Remote Similarity 0.6747 NPC471177
Remote Similarity 0.6747 NPC59779
Remote Similarity 0.6746 NPC256828
Remote Similarity 0.674 NPC222018
Remote Similarity 0.6735 NPC46358
Remote Similarity 0.6727 NPC230869
Remote Similarity 0.6727 NPC84508
Remote Similarity 0.6722 NPC226202
Remote Similarity 0.671 NPC471312
Remote Similarity 0.6704 NPC114974
Remote Similarity 0.6692 NPC213774
Remote Similarity 0.6687 NPC312860
Remote Similarity 0.6667 NPC52110
Remote Similarity 0.6667 NPC471178
Remote Similarity 0.6667 NPC235843
Remote Similarity 0.6646 NPC60553
Remote Similarity 0.6646 NPC298288
Remote Similarity 0.6633 NPC470502
Remote Similarity 0.662 NPC473901
Remote Similarity 0.6608 NPC14651
Remote Similarity 0.6608 NPC121658
Remote Similarity 0.6607 NPC97367
Remote Similarity 0.6607 NPC473057
Remote Similarity 0.6606 NPC469785
Remote Similarity 0.6605 NPC13432
Remote Similarity 0.6599 NPC470501
Remote Similarity 0.659 NPC121903
Remote Similarity 0.6584 NPC316069
Remote Similarity 0.6571 NPC325705
Remote Similarity 0.6571 NPC52831
Remote Similarity 0.6566 NPC469762
Remote Similarity 0.6566 NPC470503
Remote Similarity 0.6566 NPC116573
Remote Similarity 0.6562 NPC230085
Remote Similarity 0.6562 NPC159630
Remote Similarity 0.6556 NPC3715
Remote Similarity 0.6554 NPC284678
Remote Similarity 0.6552 NPC240136
Remote Similarity 0.6552 NPC297486
Remote Similarity 0.6552 NPC471402
Remote Similarity 0.655 NPC476518
Remote Similarity 0.6545 NPC75135
Remote Similarity 0.6545 NPC474236
Remote Similarity 0.6543 NPC112741
Remote Similarity 0.6529 NPC98187
Remote Similarity 0.6528 NPC84268
Remote Similarity 0.6527 NPC113812
Remote Similarity 0.6522 NPC159856
Remote Similarity 0.6517 NPC295158
Remote Similarity 0.6517 NPC20249
Remote Similarity 0.6513 NPC471589
Remote Similarity 0.651 NPC290094
Remote Similarity 0.6509 NPC469813
Remote Similarity 0.6509 NPC476446
Remote Similarity 0.6509 NPC78375
Remote Similarity 0.6508 NPC476124
Remote Similarity 0.6508 NPC476121
Remote Similarity 0.6507 NPC143603
Remote Similarity 0.6507 NPC91958
Remote Similarity 0.6506 NPC141353
Remote Similarity 0.6494 NPC476419
Remote Similarity 0.6494 NPC134586
Remote Similarity 0.6486 NPC182570
Remote Similarity 0.6486 NPC265605
Remote Similarity 0.6486 NPC48564
Remote Similarity 0.6485 NPC107287
Remote Similarity 0.6484 NPC304187
Remote Similarity 0.6484 NPC477166
Remote Similarity 0.6477 NPC317010
Remote Similarity 0.6474 NPC111624
Remote Similarity 0.6471 NPC71236
Remote Similarity 0.6467 NPC129721
Remote Similarity 0.6463 NPC11863
Remote Similarity 0.6461 NPC284559
Remote Similarity 0.6457 NPC96890
Remote Similarity 0.6457 NPC211997
Remote Similarity 0.6457 NPC184964
Remote Similarity 0.645 NPC71079
Remote Similarity 0.6447 NPC278451
Remote Similarity 0.6433 NPC54988
Remote Similarity 0.6433 NPC108469
Remote Similarity 0.642 NPC42979
Remote Similarity 0.6416 NPC249614
Remote Similarity 0.6416 NPC470498
Remote Similarity 0.6412 NPC474217
Remote Similarity 0.6412 NPC311276
Remote Similarity 0.6412 NPC40779
Remote Similarity 0.6405 NPC89490
Remote Similarity 0.6402 NPC288445
Remote Similarity 0.64 NPC224764
Remote Similarity 0.6398 NPC212213
Remote Similarity 0.6392 NPC472288
Remote Similarity 0.6391 NPC322644
Remote Similarity 0.6391 NPC120798
Remote Similarity 0.6387 NPC471322
Remote Similarity 0.6386 NPC469786
Remote Similarity 0.6386 NPC141926
Remote Similarity 0.6386 NPC259644
Remote Similarity 0.6386 NPC73952
Remote Similarity 0.6386 NPC469765
Remote Similarity 0.6386 NPC25008
Remote Similarity 0.6386 NPC469760
Remote Similarity 0.6386 NPC469763
Remote Similarity 0.6382 NPC202957
Remote Similarity 0.6382 NPC169625
Remote Similarity 0.6378 NPC109922
Remote Similarity 0.6374 NPC85918
Remote Similarity 0.6369 NPC156059
Remote Similarity 0.6368 NPC470500
Remote Similarity 0.6364 NPC329896
Remote Similarity 0.6364 NPC24678
Remote Similarity 0.6364 NPC105818
Remote Similarity 0.6364 NPC475105
Remote Similarity 0.6364 NPC475090
Remote Similarity 0.6358 NPC471598
Remote Similarity 0.6358 NPC27740
Remote Similarity 0.6353 NPC79911
Remote Similarity 0.6352 NPC104049
Remote Similarity 0.6348 NPC275292
Remote Similarity 0.6348 NPC243381
Remote Similarity 0.6347 NPC211572
Remote Similarity 0.6347 NPC75540
Remote Similarity 0.6347 NPC34844
Remote Similarity 0.6347 NPC80597
Remote Similarity 0.6347 NPC70922

Drug Structure

External Identifiers

TTD   DIB001402
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5200169
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  186.96
ALogP  0.4401
MLogP  1.79
XLogP  1.199
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  33.12
RO5 Violation  0