Drug Information

Drug ID:  NPD9299
Drug Name:  Guaiacolsulfonic Acid
Molecular Formula:  C7H8O5S
Canonical SMILES:  COc1cc(ccc1O)S(=O)(=O)O
Standard InCHI:  InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)
Standard InCHIKey:  QDRCGSIKAHSALR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9299

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 0.8302 NPC114325
Intermediate Similarity 0.8019 NPC277758
Intermediate Similarity 0.7838 NPC314803
Intermediate Similarity 0.7652 NPC307875
Intermediate Similarity 0.757 NPC206876
Intermediate Similarity 0.7521 NPC124712
Intermediate Similarity 0.7395 NPC36108
Intermediate Similarity 0.7395 NPC7097
Intermediate Similarity 0.7395 NPC246358
Intermediate Similarity 0.7395 NPC233731
Intermediate Similarity 0.7339 NPC157213
Intermediate Similarity 0.7288 NPC232654
Intermediate Similarity 0.7273 NPC78918
Intermediate Similarity 0.7273 NPC195873
Intermediate Similarity 0.7273 NPC156840
Intermediate Similarity 0.7273 NPC257124
Intermediate Similarity 0.7273 NPC139617
Intermediate Similarity 0.7273 NPC173746
Intermediate Similarity 0.7273 NPC8547
Intermediate Similarity 0.7075 NPC204932
Intermediate Similarity 0.7063 NPC293619
Intermediate Similarity 0.7054 NPC318429
Intermediate Similarity 0.7018 NPC16649
Intermediate Similarity 0.7008 NPC470626
Intermediate Similarity 0.7008 NPC164706
Intermediate Similarity 0.7008 NPC255675
Intermediate Similarity 0.7008 NPC272471
Intermediate Similarity 0.7008 NPC137537
Intermediate Similarity 0.7008 NPC107588
Intermediate Similarity 0.7008 NPC70744
Remote Similarity 0.6984 NPC221049
Remote Similarity 0.6981 NPC124576
Remote Similarity 0.6953 NPC181969
Remote Similarity 0.6953 NPC24474
Remote Similarity 0.6953 NPC320987
Remote Similarity 0.6953 NPC311595
Remote Similarity 0.6942 NPC227894
Remote Similarity 0.6929 NPC259638
Remote Similarity 0.6929 NPC164386
Remote Similarity 0.6929 NPC39793
Remote Similarity 0.6929 NPC9248
Remote Similarity 0.6899 NPC95614
Remote Similarity 0.6899 NPC232084
Remote Similarity 0.6899 NPC177475
Remote Similarity 0.6899 NPC10932
Remote Similarity 0.6899 NPC35071
Remote Similarity 0.6899 NPC165133
Remote Similarity 0.6899 NPC242885
Remote Similarity 0.6899 NPC202474
Remote Similarity 0.6899 NPC56214
Remote Similarity 0.6899 NPC61516
Remote Similarity 0.6899 NPC247364
Remote Similarity 0.6899 NPC232316
Remote Similarity 0.6899 NPC2058
Remote Similarity 0.6899 NPC148615
Remote Similarity 0.6899 NPC117780
Remote Similarity 0.6899 NPC227217
Remote Similarity 0.6899 NPC229401
Remote Similarity 0.6875 NPC212743
Remote Similarity 0.686 NPC41594
Remote Similarity 0.685 NPC193067
Remote Similarity 0.6846 NPC207613
Remote Similarity 0.6846 NPC269843
Remote Similarity 0.6846 NPC109083
Remote Similarity 0.6846 NPC224814
Remote Similarity 0.6846 NPC60962
Remote Similarity 0.6846 NPC189844
Remote Similarity 0.6846 NPC204466
Remote Similarity 0.6846 NPC14007
Remote Similarity 0.6846 NPC158949
Remote Similarity 0.6822 NPC281298
Remote Similarity 0.6822 NPC20674
Remote Similarity 0.6822 NPC310338
Remote Similarity 0.6822 NPC299406
Remote Similarity 0.6818 NPC23837
Remote Similarity 0.6807 NPC310905
Remote Similarity 0.6807 NPC12714
Remote Similarity 0.6794 NPC160380
Remote Similarity 0.6794 NPC324571
Remote Similarity 0.6794 NPC473853
Remote Similarity 0.6794 NPC184651
Remote Similarity 0.6794 NPC343720
Remote Similarity 0.6794 NPC113865
Remote Similarity 0.6794 NPC38996
Remote Similarity 0.6794 NPC70752
Remote Similarity 0.6794 NPC476343
Remote Similarity 0.6794 NPC194416
Remote Similarity 0.6794 NPC312675
Remote Similarity 0.6794 NPC470804
Remote Similarity 0.6794 NPC54872
Remote Similarity 0.6794 NPC470212
Remote Similarity 0.6794 NPC177291
Remote Similarity 0.6794 NPC262156
Remote Similarity 0.6774 NPC137685
Remote Similarity 0.6774 NPC247871
Remote Similarity 0.675 NPC477802
Remote Similarity 0.675 NPC477801
Remote Similarity 0.6742 NPC209567
Remote Similarity 0.6742 NPC85488
Remote Similarity 0.6742 NPC473411
Remote Similarity 0.6742 NPC286573
Remote Similarity 0.6742 NPC262253
Remote Similarity 0.6742 NPC71579
Remote Similarity 0.672 NPC55300
Remote Similarity 0.6694 NPC292792
Remote Similarity 0.6693 NPC294941
Remote Similarity 0.6692 NPC471693
Remote Similarity 0.6692 NPC226629
Remote Similarity 0.6692 NPC228922
Remote Similarity 0.6692 NPC197757
Remote Similarity 0.6692 NPC238810
Remote Similarity 0.6692 NPC31344
Remote Similarity 0.6692 NPC106659
Remote Similarity 0.6692 NPC160900
Remote Similarity 0.6692 NPC121115
Remote Similarity 0.6692 NPC163083
Remote Similarity 0.6692 NPC280704
Remote Similarity 0.6692 NPC95168
Remote Similarity 0.6692 NPC18984
Remote Similarity 0.6692 NPC135961
Remote Similarity 0.6692 NPC317769
Remote Similarity 0.6692 NPC229084
Remote Similarity 0.6691 NPC170185
Remote Similarity 0.6667 NPC86947
Remote Similarity 0.6667 NPC76915
Remote Similarity 0.6667 NPC165646
Remote Similarity 0.6667 NPC49341
Remote Similarity 0.6667 NPC151617
Remote Similarity 0.6667 NPC201777
Remote Similarity 0.6642 NPC183446
Remote Similarity 0.6642 NPC221090
Remote Similarity 0.6642 NPC74478
Remote Similarity 0.6642 NPC246704
Remote Similarity 0.6642 NPC20443
Remote Similarity 0.6642 NPC146886
Remote Similarity 0.6642 NPC60517
Remote Similarity 0.6641 NPC474565
Remote Similarity 0.664 NPC46844
Remote Similarity 0.6639 NPC307039
Remote Similarity 0.6639 NPC17537
Remote Similarity 0.6639 NPC132725
Remote Similarity 0.6637 NPC280254
Remote Similarity 0.6617 NPC114298
Remote Similarity 0.6617 NPC41562
Remote Similarity 0.6593 NPC271985
Remote Similarity 0.6593 NPC58279
Remote Similarity 0.6593 NPC17943
Remote Similarity 0.6593 NPC472093
Remote Similarity 0.6593 NPC228771
Remote Similarity 0.6593 NPC300326
Remote Similarity 0.6593 NPC233410
Remote Similarity 0.6593 NPC298757
Remote Similarity 0.6593 NPC251855
Remote Similarity 0.6593 NPC299584
Remote Similarity 0.6593 NPC280767
Remote Similarity 0.6593 NPC57490
Remote Similarity 0.6593 NPC221077
Remote Similarity 0.6593 NPC117214
Remote Similarity 0.6593 NPC116907
Remote Similarity 0.6593 NPC208950
Remote Similarity 0.6593 NPC29008
Remote Similarity 0.6593 NPC257589
Remote Similarity 0.6593 NPC193544
Remote Similarity 0.6593 NPC266705
Remote Similarity 0.6593 NPC194519
Remote Similarity 0.6593 NPC203133
Remote Similarity 0.6593 NPC9067
Remote Similarity 0.6593 NPC82483
Remote Similarity 0.6593 NPC475169
Remote Similarity 0.6593 NPC53305
Remote Similarity 0.6593 NPC148627
Remote Similarity 0.6593 NPC289459
Remote Similarity 0.6593 NPC265483
Remote Similarity 0.6591 NPC170824
Remote Similarity 0.6591 NPC166759
Remote Similarity 0.6567 NPC164778
Remote Similarity 0.6567 NPC220598
Remote Similarity 0.6567 NPC13020
Remote Similarity 0.6567 NPC192810
Remote Similarity 0.6567 NPC165375
Remote Similarity 0.6567 NPC257976
Remote Similarity 0.6567 NPC140359
Remote Similarity 0.6567 NPC242372
Remote Similarity 0.6567 NPC4181
Remote Similarity 0.6565 NPC214289
Remote Similarity 0.6557 NPC474603
Remote Similarity 0.6557 NPC12987
Remote Similarity 0.6544 NPC90128
Remote Similarity 0.6544 NPC58607
Remote Similarity 0.6544 NPC103823
Remote Similarity 0.6544 NPC191037
Remote Similarity 0.6544 NPC84076
Remote Similarity 0.6544 NPC178284
Remote Similarity 0.6544 NPC127937
Remote Similarity 0.6544 NPC112596
Remote Similarity 0.6544 NPC213552
Remote Similarity 0.6544 NPC78974
Remote Similarity 0.6544 NPC92207
Remote Similarity 0.6544 NPC303680
Remote Similarity 0.6544 NPC274356

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  204.01
ALogP  -1.0536
MLogP  1.57
XLogP  -0.392
HDA  3
HBD  2
Rotatable Bonds  5
TPSA  92.21
RO5 Violation  0