Drug Information

Drug ID:  NPD9497
Drug Name:  
Molecular Formula:  C8H9BO2
Canonical SMILES:  OB(c1ccc2c(c1)CC2)O
Standard InCHI:  InChI=1S/C8H9BO2/c10-9(11)8-4-3-6-1-2-7(6)5-8/h3-5,10-11H,1-2H2
Standard InCHIKey:  UTCPXUQYTYNXQT-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9497

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 0.8615 NPC238023
High Similarity 0.8615 NPC310758
Intermediate Similarity 0.8485 NPC71009
Intermediate Similarity 0.8485 NPC66517
Intermediate Similarity 0.8358 NPC21211
Intermediate Similarity 0.8281 NPC198841
Intermediate Similarity 0.8235 NPC155172
Intermediate Similarity 0.8235 NPC291066
Intermediate Similarity 0.8154 NPC65873
Intermediate Similarity 0.8154 NPC120441
Intermediate Similarity 0.8154 NPC212114
Intermediate Similarity 0.8154 NPC300345
Intermediate Similarity 0.8125 NPC149436
Intermediate Similarity 0.806 NPC135924
Intermediate Similarity 0.8 NPC6107
Intermediate Similarity 0.8 NPC269586
Intermediate Similarity 0.7941 NPC29680
Intermediate Similarity 0.7857 NPC289915
Intermediate Similarity 0.7857 NPC113837
Intermediate Similarity 0.7846 NPC277704
Intermediate Similarity 0.7826 NPC88566
Intermediate Similarity 0.7826 NPC113670
Intermediate Similarity 0.7794 NPC210849
Intermediate Similarity 0.7794 NPC246588
Intermediate Similarity 0.7794 NPC54368
Intermediate Similarity 0.7794 NPC248705
Intermediate Similarity 0.7794 NPC150196
Intermediate Similarity 0.7778 NPC246822
Intermediate Similarity 0.7778 NPC139416
Intermediate Similarity 0.7778 NPC213570
Intermediate Similarity 0.7761 NPC36357
Intermediate Similarity 0.7761 NPC114327
Intermediate Similarity 0.7761 NPC8235
Intermediate Similarity 0.7714 NPC32312
Intermediate Similarity 0.7714 NPC198023
Intermediate Similarity 0.7681 NPC22786
Intermediate Similarity 0.7671 NPC72670
Intermediate Similarity 0.7671 NPC263385
Intermediate Similarity 0.7671 NPC251490
Intermediate Similarity 0.7647 NPC169110
Intermediate Similarity 0.7647 NPC147062
Intermediate Similarity 0.7606 NPC178527
Intermediate Similarity 0.7571 NPC45756
Intermediate Similarity 0.7568 NPC193578
Intermediate Similarity 0.7568 NPC1008
Intermediate Similarity 0.7568 NPC158028
Intermediate Similarity 0.7568 NPC280135
Intermediate Similarity 0.7568 NPC39799
Intermediate Similarity 0.7568 NPC135433
Intermediate Similarity 0.7568 NPC226999
Intermediate Similarity 0.7568 NPC87099
Intermediate Similarity 0.7534 NPC200936
Intermediate Similarity 0.75 NPC64270
Intermediate Similarity 0.75 NPC267443
Intermediate Similarity 0.7467 NPC54269
Intermediate Similarity 0.7467 NPC1901
Intermediate Similarity 0.7429 NPC200745
Intermediate Similarity 0.7397 NPC239931
Intermediate Similarity 0.7397 NPC82770
Intermediate Similarity 0.7397 NPC78954
Intermediate Similarity 0.7375 NPC242628
Intermediate Similarity 0.7368 NPC258492
Intermediate Similarity 0.7368 NPC96835
Intermediate Similarity 0.7333 NPC208302
Intermediate Similarity 0.7333 NPC155429
Intermediate Similarity 0.7324 NPC50266
Intermediate Similarity 0.7297 NPC473206
Intermediate Similarity 0.7286 NPC45255
Intermediate Similarity 0.7273 NPC307195
Intermediate Similarity 0.7222 NPC264470
Intermediate Similarity 0.7179 NPC110264
Intermediate Similarity 0.7162 NPC311343
Intermediate Similarity 0.7143 NPC147578
Intermediate Similarity 0.7143 NPC108218
Intermediate Similarity 0.7123 NPC36440
Intermediate Similarity 0.7108 NPC267704
Intermediate Similarity 0.7105 NPC74458
Intermediate Similarity 0.7089 NPC3190
Intermediate Similarity 0.7089 NPC249018
Intermediate Similarity 0.7067 NPC98880
Intermediate Similarity 0.7067 NPC16190
Intermediate Similarity 0.7067 NPC235059
Intermediate Similarity 0.7067 NPC169222
Intermediate Similarity 0.7051 NPC32203
Intermediate Similarity 0.7051 NPC189371
Intermediate Similarity 0.7051 NPC206800
Intermediate Similarity 0.7042 NPC200624
Intermediate Similarity 0.7037 NPC328178
Intermediate Similarity 0.7013 NPC285679
Intermediate Similarity 0.7013 NPC212463
Intermediate Similarity 0.7013 NPC271437
Intermediate Similarity 0.7 NPC66270
Intermediate Similarity 0.7 NPC245896
Intermediate Similarity 0.7 NPC255345
Intermediate Similarity 0.7 NPC224544
Remote Similarity 0.6988 NPC172984
Remote Similarity 0.6974 NPC95289
Remote Similarity 0.6974 NPC229235
Remote Similarity 0.6933 NPC181786
Remote Similarity 0.6933 NPC22760
Remote Similarity 0.6923 NPC208075
Remote Similarity 0.6914 NPC159661
Remote Similarity 0.6883 NPC326200
Remote Similarity 0.6875 NPC298023
Remote Similarity 0.6842 NPC297358
Remote Similarity 0.6842 NPC5324
Remote Similarity 0.6829 NPC127343
Remote Similarity 0.6829 NPC309279
Remote Similarity 0.6829 NPC50063
Remote Similarity 0.6829 NPC315216
Remote Similarity 0.68 NPC52330
Remote Similarity 0.6795 NPC244738
Remote Similarity 0.679 NPC103488
Remote Similarity 0.679 NPC50192
Remote Similarity 0.6786 NPC39600
Remote Similarity 0.6786 NPC215008
Remote Similarity 0.675 NPC175393
Remote Similarity 0.6747 NPC133050
Remote Similarity 0.6719 NPC11150
Remote Similarity 0.6709 NPC113000
Remote Similarity 0.6709 NPC122327
Remote Similarity 0.6709 NPC112609
Remote Similarity 0.6707 NPC300205
Remote Similarity 0.6707 NPC272260
Remote Similarity 0.6707 NPC170484
Remote Similarity 0.6707 NPC469894
Remote Similarity 0.6667 NPC179726
Remote Similarity 0.6667 NPC287790
Remote Similarity 0.6667 NPC121478
Remote Similarity 0.6667 NPC245966
Remote Similarity 0.6667 NPC125144
Remote Similarity 0.6667 NPC121708
Remote Similarity 0.6667 NPC3672
Remote Similarity 0.6667 NPC73637
Remote Similarity 0.6667 NPC43945
Remote Similarity 0.6667 NPC9796
Remote Similarity 0.6629 NPC26224
Remote Similarity 0.6627 NPC285716
Remote Similarity 0.6627 NPC184030
Remote Similarity 0.6627 NPC477703
Remote Similarity 0.6627 NPC121800
Remote Similarity 0.6627 NPC164449
Remote Similarity 0.6627 NPC164086
Remote Similarity 0.6627 NPC157055
Remote Similarity 0.6627 NPC192623
Remote Similarity 0.6627 NPC17408
Remote Similarity 0.6625 NPC276699
Remote Similarity 0.6591 NPC157778
Remote Similarity 0.6588 NPC44830
Remote Similarity 0.6588 NPC104070
Remote Similarity 0.6588 NPC477770
Remote Similarity 0.6588 NPC285773
Remote Similarity 0.6585 NPC137847
Remote Similarity 0.6585 NPC36342
Remote Similarity 0.6585 NPC76455
Remote Similarity 0.6585 NPC2785
Remote Similarity 0.6585 NPC176228
Remote Similarity 0.6585 NPC285470
Remote Similarity 0.6552 NPC307
Remote Similarity 0.6552 NPC474211
Remote Similarity 0.6552 NPC160339
Remote Similarity 0.6548 NPC117180
Remote Similarity 0.6543 NPC302129
Remote Similarity 0.6543 NPC139658
Remote Similarity 0.6538 NPC219246
Remote Similarity 0.6517 NPC199567
Remote Similarity 0.6512 NPC133162
Remote Similarity 0.6512 NPC95429
Remote Similarity 0.6512 NPC168855
Remote Similarity 0.6506 NPC151405
Remote Similarity 0.6506 NPC78517
Remote Similarity 0.6506 NPC167577
Remote Similarity 0.6506 NPC139901
Remote Similarity 0.6477 NPC322387
Remote Similarity 0.6471 NPC283012
Remote Similarity 0.6471 NPC329319
Remote Similarity 0.6471 NPC14326
Remote Similarity 0.6471 NPC87299
Remote Similarity 0.6471 NPC103326
Remote Similarity 0.6471 NPC230068
Remote Similarity 0.6471 NPC99394
Remote Similarity 0.6471 NPC103387
Remote Similarity 0.6471 NPC475199
Remote Similarity 0.6471 NPC323103
Remote Similarity 0.6463 NPC329318
Remote Similarity 0.6463 NPC66655
Remote Similarity 0.6463 NPC98269
Remote Similarity 0.6463 NPC325662
Remote Similarity 0.6463 NPC290638
Remote Similarity 0.6444 NPC173413
Remote Similarity 0.6444 NPC19256
Remote Similarity 0.6437 NPC95965
Remote Similarity 0.6437 NPC3210
Remote Similarity 0.6437 NPC474354
Remote Similarity 0.6437 NPC123476
Remote Similarity 0.6437 NPC99482
Remote Similarity 0.6429 NPC190567
Remote Similarity 0.6429 NPC71664
Remote Similarity 0.6429 NPC95868
Remote Similarity 0.642 NPC98976

Drug Structure

External Identifiers

TTD   DNCL001585
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11171056
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  148.07
ALogP  -0.7958
MLogP  2.01
XLogP  1.963
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  40.46
RO5 Violation  0