Drug Information

Drug ID:  NPD9718
Drug Name:  3,5 Dibromotyrosine
Molecular Formula:  C9H9Br2NO3
Canonical SMILES:  OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)N
Standard InCHI:  InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Standard InCHIKey:  COESHZUDRKCEPA-ZETCQYMHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9718

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 0.8712 NPC243404
High Similarity 0.8689 NPC115803
High Similarity 0.8548 NPC281686
High Similarity 0.8548 NPC106551
High Similarity 0.8548 NPC188867
Intermediate Similarity 0.8413 NPC142638
Intermediate Similarity 0.8413 NPC317784
Intermediate Similarity 0.8346 NPC239697
Intermediate Similarity 0.8306 NPC59387
Intermediate Similarity 0.8281 NPC180207
Intermediate Similarity 0.8015 NPC27581
Intermediate Similarity 0.7939 NPC326079
Intermediate Similarity 0.782 NPC116562
Intermediate Similarity 0.781 NPC474087
Intermediate Similarity 0.7794 NPC145888
Intermediate Similarity 0.7794 NPC161593
Intermediate Similarity 0.7794 NPC16031
Intermediate Similarity 0.7786 NPC319950
Intermediate Similarity 0.7746 NPC40321
Intermediate Similarity 0.7737 NPC325651
Intermediate Similarity 0.7669 NPC56634
Intermediate Similarity 0.7626 NPC48909
Intermediate Similarity 0.7612 NPC142577
Intermediate Similarity 0.7571 NPC88667
Intermediate Similarity 0.7571 NPC259017
Intermediate Similarity 0.7569 NPC470709
Intermediate Similarity 0.7559 NPC54543
Intermediate Similarity 0.7552 NPC474673
Intermediate Similarity 0.75 NPC473358
Intermediate Similarity 0.75 NPC475735
Intermediate Similarity 0.7465 NPC471328
Intermediate Similarity 0.7447 NPC474753
Intermediate Similarity 0.7388 NPC100395
Intermediate Similarity 0.7376 NPC326966
Intermediate Similarity 0.7372 NPC105999
Intermediate Similarity 0.7344 NPC471495
Intermediate Similarity 0.7338 NPC321561
Intermediate Similarity 0.7338 NPC476353
Intermediate Similarity 0.7319 NPC213414
Intermediate Similarity 0.7319 NPC272463
Intermediate Similarity 0.731 NPC177967
Intermediate Similarity 0.731 NPC471237
Intermediate Similarity 0.7305 NPC474091
Intermediate Similarity 0.7286 NPC296712
Intermediate Similarity 0.726 NPC197766
Intermediate Similarity 0.726 NPC282087
Intermediate Similarity 0.726 NPC318028
Intermediate Similarity 0.726 NPC259800
Intermediate Similarity 0.726 NPC317741
Intermediate Similarity 0.726 NPC197239
Intermediate Similarity 0.726 NPC326860
Intermediate Similarity 0.726 NPC471236
Intermediate Similarity 0.726 NPC318984
Intermediate Similarity 0.726 NPC241086
Intermediate Similarity 0.726 NPC328137
Intermediate Similarity 0.7258 NPC125732
Intermediate Similarity 0.7258 NPC245561
Intermediate Similarity 0.7236 NPC293628
Intermediate Similarity 0.7236 NPC10781
Intermediate Similarity 0.7236 NPC122493
Intermediate Similarity 0.7234 NPC478147
Intermediate Similarity 0.7211 NPC81137
Intermediate Similarity 0.72 NPC52472
Intermediate Similarity 0.719 NPC469711
Intermediate Similarity 0.7174 NPC296202
Intermediate Similarity 0.7162 NPC66518
Intermediate Similarity 0.7154 NPC290566
Intermediate Similarity 0.7154 NPC145638
Intermediate Similarity 0.7133 NPC45191
Intermediate Similarity 0.7133 NPC473724
Intermediate Similarity 0.7101 NPC7830
Intermediate Similarity 0.7101 NPC474862
Intermediate Similarity 0.7097 NPC324569
Intermediate Similarity 0.7083 NPC244866
Intermediate Similarity 0.7078 NPC47672
Intermediate Similarity 0.7075 NPC197045
Intermediate Similarity 0.7075 NPC48202
Intermediate Similarity 0.7068 NPC309808
Intermediate Similarity 0.7068 NPC471488
Intermediate Similarity 0.7067 NPC147137
Intermediate Similarity 0.7063 NPC478071
Intermediate Similarity 0.7047 NPC13696
Intermediate Similarity 0.7027 NPC128877
Intermediate Similarity 0.7014 NPC11449
Intermediate Similarity 0.7 NPC308571
Remote Similarity 0.6977 NPC13495
Remote Similarity 0.6974 NPC122599
Remote Similarity 0.6974 NPC270848
Remote Similarity 0.6974 NPC17760
Remote Similarity 0.6974 NPC272868
Remote Similarity 0.6954 NPC78530
Remote Similarity 0.6953 NPC68055
Remote Similarity 0.6943 NPC233926
Remote Similarity 0.694 NPC33244
Remote Similarity 0.6939 NPC470471
Remote Similarity 0.6939 NPC6913
Remote Similarity 0.6923 NPC202776
Remote Similarity 0.6906 NPC471486
Remote Similarity 0.6905 NPC260000
Remote Similarity 0.6892 NPC309667
Remote Similarity 0.6889 NPC94217
Remote Similarity 0.6884 NPC283760
Remote Similarity 0.6883 NPC20755
Remote Similarity 0.6866 NPC146422
Remote Similarity 0.685 NPC280869
Remote Similarity 0.6849 NPC166624
Remote Similarity 0.6849 NPC470392
Remote Similarity 0.6846 NPC470470
Remote Similarity 0.6846 NPC67043
Remote Similarity 0.6838 NPC10286
Remote Similarity 0.6838 NPC213
Remote Similarity 0.6828 NPC99280
Remote Similarity 0.6822 NPC13426
Remote Similarity 0.6822 NPC164859
Remote Similarity 0.6821 NPC474128
Remote Similarity 0.6818 NPC31274
Remote Similarity 0.6806 NPC78061
Remote Similarity 0.6806 NPC159987
Remote Similarity 0.6806 NPC122359
Remote Similarity 0.6803 NPC163810
Remote Similarity 0.6797 NPC29601
Remote Similarity 0.6783 NPC110131
Remote Similarity 0.6783 NPC124776
Remote Similarity 0.6767 NPC326187
Remote Similarity 0.6763 NPC38483
Remote Similarity 0.6757 NPC71888
Remote Similarity 0.6757 NPC120114
Remote Similarity 0.6755 NPC91953
Remote Similarity 0.6747 NPC475688
Remote Similarity 0.6733 NPC238412
Remote Similarity 0.6732 NPC184632
Remote Similarity 0.6731 NPC76412
Remote Similarity 0.673 NPC156311
Remote Similarity 0.6716 NPC471487
Remote Similarity 0.6716 NPC222084
Remote Similarity 0.6712 NPC105702
Remote Similarity 0.6711 NPC6570
Remote Similarity 0.6709 NPC73132
Remote Similarity 0.6709 NPC471235
Remote Similarity 0.6709 NPC470710
Remote Similarity 0.6709 NPC235033
Remote Similarity 0.6705 NPC246591
Remote Similarity 0.6692 NPC178902
Remote Similarity 0.6689 NPC184465
Remote Similarity 0.6689 NPC197921
Remote Similarity 0.6667 NPC317592
Remote Similarity 0.6667 NPC257390
Remote Similarity 0.6667 NPC289381
Remote Similarity 0.6667 NPC155847
Remote Similarity 0.6645 NPC469360
Remote Similarity 0.6644 NPC470441
Remote Similarity 0.6643 NPC117759
Remote Similarity 0.6642 NPC473372
Remote Similarity 0.6642 NPC118202
Remote Similarity 0.6641 NPC120693
Remote Similarity 0.6641 NPC303611
Remote Similarity 0.6641 NPC107619
Remote Similarity 0.6641 NPC8931
Remote Similarity 0.6641 NPC290515
Remote Similarity 0.6641 NPC226096
Remote Similarity 0.6641 NPC164514
Remote Similarity 0.6641 NPC108606
Remote Similarity 0.6641 NPC261573
Remote Similarity 0.6627 NPC477255
Remote Similarity 0.6627 NPC191557
Remote Similarity 0.6624 NPC241392
Remote Similarity 0.6623 NPC470472
Remote Similarity 0.6622 NPC328070
Remote Similarity 0.6621 NPC305717
Remote Similarity 0.6618 NPC48525
Remote Similarity 0.6618 NPC17693
Remote Similarity 0.6604 NPC473580
Remote Similarity 0.66 NPC109580
Remote Similarity 0.6599 NPC135173
Remote Similarity 0.6596 NPC169207
Remote Similarity 0.6596 NPC115627
Remote Similarity 0.6596 NPC118522
Remote Similarity 0.6594 NPC160179
Remote Similarity 0.6594 NPC317254
Remote Similarity 0.6593 NPC319579
Remote Similarity 0.6589 NPC12730
Remote Similarity 0.6588 NPC475120
Remote Similarity 0.6571 NPC85276
Remote Similarity 0.6569 NPC148969
Remote Similarity 0.6567 NPC153690
Remote Similarity 0.6567 NPC97811
Remote Similarity 0.6556 NPC473052
Remote Similarity 0.6556 NPC313694
Remote Similarity 0.6556 NPC473055
Remote Similarity 0.6556 NPC242159
Remote Similarity 0.6554 NPC471338
Remote Similarity 0.6554 NPC474678
Remote Similarity 0.6547 NPC82963
Remote Similarity 0.6544 NPC227553
Remote Similarity 0.6544 NPC163674
Remote Similarity 0.6544 NPC329011
Remote Similarity 0.6543 NPC469243
Remote Similarity 0.6541 NPC188677
Remote Similarity 0.6541 NPC29989
Remote Similarity 0.6541 NPC231705

Drug Structure

External Identifiers

TTD  
DrugBank   DB07637
ChEMBL   CHEMBL1232132
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   28335
CAS Number  300-38-9

Drug Properties

Molecular Weight  336.89
ALogP  0.2329
MLogP  1.79
XLogP  -0.709
HDA  3
HBD  3
Rotatable Bonds  8
TPSA  83.55
RO5 Violation  0