Drug Information

Drug ID:  NPD9092
Drug Name:  5-hydroxymethyl-2-furfural (sickle cell disease), AesRx LLC
Molecular Formula:  C6H6O3
Canonical SMILES:  OCc1ccc(o1)C=O
Standard InCHI:  InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Standard InCHIKey:  NOEGNKMFWQHSLB-UHFFFAOYSA-N
Max Developmental Stage:  Discovery
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9092

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 NPC107482
High Similarity 0.9469 NPC244293
High Similarity 0.9266 NPC209111
High Similarity 0.9204 NPC328451
High Similarity 0.9107 NPC311987
High Similarity 0.906 NPC272487
High Similarity 0.8909 NPC219969
High Similarity 0.8624 NPC217226
Intermediate Similarity 0.8482 NPC298087
Intermediate Similarity 0.8348 NPC229387
Intermediate Similarity 0.8198 NPC156768
Intermediate Similarity 0.8 NPC146316
Intermediate Similarity 0.7934 NPC474987
Intermediate Similarity 0.7874 NPC52035
Intermediate Similarity 0.7845 NPC42471
Intermediate Similarity 0.7805 NPC187547
Intermediate Similarity 0.7805 NPC21831
Intermediate Similarity 0.7687 NPC303217
Intermediate Similarity 0.7661 NPC254958
Intermediate Similarity 0.7661 NPC291619
Intermediate Similarity 0.7658 NPC233791
Intermediate Similarity 0.7518 NPC107571
Intermediate Similarity 0.75 NPC177331
Intermediate Similarity 0.748 NPC292036
Intermediate Similarity 0.7442 NPC118853
Intermediate Similarity 0.7376 NPC261733
Intermediate Similarity 0.7376 NPC307346
Intermediate Similarity 0.7376 NPC267004
Intermediate Similarity 0.7376 NPC218712
Intermediate Similarity 0.7372 NPC473268
Intermediate Similarity 0.7361 NPC2063
Intermediate Similarity 0.736 NPC476031
Intermediate Similarity 0.736 NPC476014
Intermediate Similarity 0.7329 NPC471613
Intermediate Similarity 0.728 NPC11821
Intermediate Similarity 0.728 NPC205523
Intermediate Similarity 0.7273 NPC471554
Intermediate Similarity 0.7273 NPC471573
Intermediate Similarity 0.7273 NPC474830
Intermediate Similarity 0.7273 NPC471501
Intermediate Similarity 0.7273 NPC473355
Intermediate Similarity 0.7259 NPC97740
Intermediate Similarity 0.7259 NPC473982
Intermediate Similarity 0.7252 NPC474829
Intermediate Similarity 0.7222 NPC76844
Intermediate Similarity 0.7214 NPC148374
Intermediate Similarity 0.7211 NPC474378
Intermediate Similarity 0.7211 NPC474219
Intermediate Similarity 0.7209 NPC474136
Intermediate Similarity 0.7185 NPC17681
Intermediate Similarity 0.7177 NPC26157
Intermediate Similarity 0.7177 NPC1811
Intermediate Similarity 0.7165 NPC217180
Intermediate Similarity 0.7165 NPC312525
Intermediate Similarity 0.7164 NPC50583
Intermediate Similarity 0.7154 NPC283284
Intermediate Similarity 0.7154 NPC289911
Intermediate Similarity 0.7154 NPC471549
Intermediate Similarity 0.7154 NPC174915
Intermediate Similarity 0.7154 NPC270807
Intermediate Similarity 0.7154 NPC473379
Intermediate Similarity 0.7153 NPC106247
Intermediate Similarity 0.7143 NPC184391
Intermediate Similarity 0.7132 NPC473344
Intermediate Similarity 0.7132 NPC104854
Intermediate Similarity 0.7132 NPC471545
Intermediate Similarity 0.7132 NPC45358
Intermediate Similarity 0.7132 NPC471544
Intermediate Similarity 0.7132 NPC474817
Intermediate Similarity 0.7123 NPC280025
Intermediate Similarity 0.7121 NPC471559
Intermediate Similarity 0.7109 NPC206007
Intermediate Similarity 0.7099 NPC475818
Intermediate Similarity 0.7099 NPC291189
Intermediate Similarity 0.7099 NPC476351
Intermediate Similarity 0.7099 NPC69403
Intermediate Similarity 0.7086 NPC476404
Intermediate Similarity 0.7086 NPC473282
Intermediate Similarity 0.7086 NPC104380
Intermediate Similarity 0.7086 NPC294300
Intermediate Similarity 0.7086 NPC317900
Intermediate Similarity 0.7086 NPC217602
Intermediate Similarity 0.7063 NPC252004
Intermediate Similarity 0.7063 NPC27220
Intermediate Similarity 0.7059 NPC298268
Intermediate Similarity 0.705 NPC212729
Intermediate Similarity 0.7039 NPC228501
Intermediate Similarity 0.7034 NPC132725
Intermediate Similarity 0.7029 NPC288209
Intermediate Similarity 0.7023 NPC263870
Intermediate Similarity 0.7 NPC215109
Intermediate Similarity 0.7 NPC170604
Remote Similarity 0.6992 NPC71274
Remote Similarity 0.6992 NPC75557
Remote Similarity 0.6992 NPC221798
Remote Similarity 0.6985 NPC939
Remote Similarity 0.6978 NPC14650
Remote Similarity 0.6974 NPC116639
Remote Similarity 0.6974 NPC472823
Remote Similarity 0.6968 NPC475779
Remote Similarity 0.6963 NPC474438
Remote Similarity 0.6963 NPC474279
Remote Similarity 0.6947 NPC79557
Remote Similarity 0.6944 NPC254198
Remote Similarity 0.6944 NPC110305
Remote Similarity 0.6944 NPC150023
Remote Similarity 0.694 NPC329922
Remote Similarity 0.694 NPC81912
Remote Similarity 0.694 NPC474260
Remote Similarity 0.694 NPC329694
Remote Similarity 0.6934 NPC477645
Remote Similarity 0.6929 NPC139519
Remote Similarity 0.6923 NPC137710
Remote Similarity 0.6905 NPC22678
Remote Similarity 0.6897 NPC137295
Remote Similarity 0.6889 NPC475236
Remote Similarity 0.6879 NPC294470
Remote Similarity 0.6875 NPC263337
Remote Similarity 0.687 NPC318429
Remote Similarity 0.6867 NPC121615
Remote Similarity 0.6867 NPC294511
Remote Similarity 0.6857 NPC144662
Remote Similarity 0.6855 NPC471521
Remote Similarity 0.6855 NPC473356
Remote Similarity 0.6853 NPC90296
Remote Similarity 0.6853 NPC282973
Remote Similarity 0.6853 NPC473983
Remote Similarity 0.6853 NPC201370
Remote Similarity 0.6849 NPC195920
Remote Similarity 0.6846 NPC228842
Remote Similarity 0.6838 NPC117237
Remote Similarity 0.6838 NPC203719
Remote Similarity 0.6838 NPC329707
Remote Similarity 0.6831 NPC472376
Remote Similarity 0.6825 NPC57879
Remote Similarity 0.6824 NPC469425
Remote Similarity 0.6821 NPC60211
Remote Similarity 0.6809 NPC204592
Remote Similarity 0.6803 NPC104924
Remote Similarity 0.6803 NPC475864
Remote Similarity 0.68 NPC116822
Remote Similarity 0.6795 NPC261184
Remote Similarity 0.6794 NPC67345
Remote Similarity 0.6794 NPC4898
Remote Similarity 0.6794 NPC61779
Remote Similarity 0.6794 NPC244862
Remote Similarity 0.6786 NPC200718
Remote Similarity 0.6783 NPC325625
Remote Similarity 0.6783 NPC287068
Remote Similarity 0.6783 NPC254841
Remote Similarity 0.6776 NPC84721
Remote Similarity 0.6774 NPC18986
Remote Similarity 0.6774 NPC472781
Remote Similarity 0.6774 NPC140688
Remote Similarity 0.6774 NPC472782
Remote Similarity 0.6769 NPC227660
Remote Similarity 0.6769 NPC208906
Remote Similarity 0.6769 NPC144745
Remote Similarity 0.6769 NPC131801
Remote Similarity 0.6765 NPC476016
Remote Similarity 0.6765 NPC137570
Remote Similarity 0.6765 NPC141059
Remote Similarity 0.6761 NPC163029
Remote Similarity 0.6757 NPC148011
Remote Similarity 0.6757 NPC1940
Remote Similarity 0.6755 NPC116604
Remote Similarity 0.6748 NPC17537
Remote Similarity 0.6744 NPC28054
Remote Similarity 0.6741 NPC471074
Remote Similarity 0.6741 NPC473885
Remote Similarity 0.6738 NPC265793
Remote Similarity 0.6736 NPC61157
Remote Similarity 0.6736 NPC218204
Remote Similarity 0.6736 NPC473681
Remote Similarity 0.6735 NPC469642
Remote Similarity 0.6733 NPC226578
Remote Similarity 0.6732 NPC268008
Remote Similarity 0.6731 NPC472780
Remote Similarity 0.6731 NPC472783
Remote Similarity 0.673 NPC186392
Remote Similarity 0.6714 NPC470859
Remote Similarity 0.6714 NPC474425
Remote Similarity 0.6714 NPC474426
Remote Similarity 0.6714 NPC474407
Remote Similarity 0.6713 NPC177262
Remote Similarity 0.6713 NPC130976
Remote Similarity 0.6712 NPC22248
Remote Similarity 0.6711 NPC474220
Remote Similarity 0.6711 NPC263676
Remote Similarity 0.6711 NPC471618
Remote Similarity 0.6711 NPC474255
Remote Similarity 0.671 NPC287559
Remote Similarity 0.6693 NPC105249
Remote Similarity 0.6692 NPC316062
Remote Similarity 0.6692 NPC115859
Remote Similarity 0.6692 NPC45536
Remote Similarity 0.6691 NPC83301
Remote Similarity 0.6691 NPC473626
Remote Similarity 0.669 NPC79908
Remote Similarity 0.669 NPC248795

Drug Structure

External Identifiers

TTD   DIB011740
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  126.03
ALogP  -0.7952
MLogP  1.79
XLogP  0.422
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  50.44
RO5 Violation  0