Drug Information

Drug ID:  NPD9091
Drug Name:  gallium maltolate
Molecular Formula:  C6H6O3
Canonical SMILES:  O=c1ccoc(c1[O-])C
Standard InCHI:  InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3/p-1
Standard InCHIKey:  XPCTZQVDEJYUGT-UHFFFAOYSA-M
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9091

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 0.9286 NPC158853
Intermediate Similarity 0.8182 NPC106547
Intermediate Similarity 0.8095 NPC2741
Intermediate Similarity 0.8 NPC110396
Intermediate Similarity 0.7347 NPC220191
Intermediate Similarity 0.7255 NPC116366
Intermediate Similarity 0.725 NPC304788
Intermediate Similarity 0.72 NPC22329
Intermediate Similarity 0.7021 NPC75134
Remote Similarity 0.6923 NPC474805
Remote Similarity 0.6923 NPC168521
Remote Similarity 0.6792 NPC129710
Remote Similarity 0.6667 NPC275316
Remote Similarity 0.6512 NPC72258
Remote Similarity 0.6481 NPC135537
Remote Similarity 0.6481 NPC317796
Remote Similarity 0.6364 NPC75204
Remote Similarity 0.6346 NPC107703
Remote Similarity 0.6316 NPC139056
Remote Similarity 0.625 NPC150717
Remote Similarity 0.6222 NPC8416
Remote Similarity 0.6222 NPC279300
Remote Similarity 0.6207 NPC473494
Remote Similarity 0.617 NPC111474
Remote Similarity 0.6154 NPC313553
Remote Similarity 0.6154 NPC94980
Remote Similarity 0.614 NPC200831
Remote Similarity 0.614 NPC224103
Remote Similarity 0.614 NPC299369
Remote Similarity 0.6136 NPC269641
Remote Similarity 0.6111 NPC137396
Remote Similarity 0.6111 NPC229046
Remote Similarity 0.6111 NPC46565
Remote Similarity 0.6087 NPC226511
Remote Similarity 0.6087 NPC130923
Remote Similarity 0.6047 NPC266979
Remote Similarity 0.5965 NPC51846
Remote Similarity 0.5965 NPC221763
Remote Similarity 0.5962 NPC324812
Remote Similarity 0.5957 NPC33761
Remote Similarity 0.5957 NPC200147
Remote Similarity 0.5957 NPC217923
Remote Similarity 0.5909 NPC12889
Remote Similarity 0.5902 NPC151728
Remote Similarity 0.5902 NPC57463
Remote Similarity 0.5873 NPC16119
Remote Similarity 0.5873 NPC475675
Remote Similarity 0.5873 NPC475555
Remote Similarity 0.587 NPC254764
Remote Similarity 0.587 NPC24833
Remote Similarity 0.5862 NPC474825
Remote Similarity 0.5849 NPC234084
Remote Similarity 0.5833 NPC123357
Remote Similarity 0.5833 NPC113082
Remote Similarity 0.5833 NPC309408
Remote Similarity 0.5833 NPC323278
Remote Similarity 0.5818 NPC191643
Remote Similarity 0.5806 NPC477457
Remote Similarity 0.5806 NPC34622
Remote Similarity 0.5806 NPC477456
Remote Similarity 0.5806 NPC474400
Remote Similarity 0.5789 NPC317548
Remote Similarity 0.5789 NPC25038
Remote Similarity 0.5781 NPC251429
Remote Similarity 0.5781 NPC474619
Remote Similarity 0.5781 NPC298249
Remote Similarity 0.5741 NPC15789
Remote Similarity 0.5738 NPC68044
Remote Similarity 0.5714 NPC98897
Remote Similarity 0.5714 NPC7940
Remote Similarity 0.5714 NPC270170
Remote Similarity 0.5714 NPC33489
Remote Similarity 0.5714 NPC8466
Remote Similarity 0.5714 NPC155900
Remote Similarity 0.5714 NPC7754
Remote Similarity 0.569 NPC86948
Remote Similarity 0.5686 NPC471753
Remote Similarity 0.5686 NPC477686
Remote Similarity 0.5667 NPC22897
Remote Similarity 0.5667 NPC203233
Remote Similarity 0.5667 NPC302564
Remote Similarity 0.5667 NPC159650
Remote Similarity 0.5645 NPC474774
Remote Similarity 0.5606 NPC262673
Remote Similarity 0.5606 NPC94488
Remote Similarity 0.56 NPC287397
Remote Similarity 0.56 NPC298710
Remote Similarity 0.56 NPC67920
Remote Similarity 0.56 NPC208936
Remote Similarity 0.56 NPC187922

Drug Structure

External Identifiers

TTD   DIB012725
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  125.02
ALogP  -1.3582
MLogP  1.79
XLogP  0.907
HDA  3
HBD  0
Rotatable Bonds  2
TPSA  49.36
RO5 Violation  0