Natural Product: NPC7922

Natural Product ID:  NPC7922
Common Name:   Fluoroacetate
IUPAC Name:   2-fluoroacetic acid
Synonyms:   2-Fluoroacetic Acid; Fluoroacetate
Molecular Formula:   C2H3FO2
Standard InCHIKey:  QEWYKACRFQMRMB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
Canonical SMILES:  OC(=O)CF
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO8852 Croton jatrophoides Species Euphorbiaceae Eukaryota UNPD*
NPO5116 Fagara nitida NA NA NA UNPD*
NPO20987 Penicillium janthinellum Species Aspergillaceae Eukaryota UNPD*
NPO6767 Bursa pastoris Species Bursidae Eukaryota UNPD*
NPO12706 Dichapetalum cymosum Species Dichapetalaceae Eukaryota UNPD*
NPO8219 Kielmeyera speciosa Species Calophyllaceae Eukaryota UNPD*
NPO425 Streptomyces cattleya Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 61682.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 nM PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus LD50 = 100 umol/kg 722732

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC7922 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7895 Intermediate Similarity NPC68873
0.7 Intermediate Similarity NPC283245
0.6818 Remote Similarity NPC181153
0.6522 Remote Similarity NPC102686
0.6522 Remote Similarity NPC307812
0.625 Remote Similarity NPC158994
0.619 Remote Similarity NPC137050
0.6 Remote Similarity NPC165122
0.5909 Remote Similarity NPC37493
0.5909 Remote Similarity NPC301950
0.5769 Remote Similarity NPC3343
0.5769 Remote Similarity NPC278758
0.5769 Remote Similarity NPC149209
0.5769 Remote Similarity NPC286233
0.5769 Remote Similarity NPC259649
0.5769 Remote Similarity NPC230726
0.5769 Remote Similarity NPC314668
0.5652 Remote Similarity NPC260610

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC7922 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7895 Intermediate Similarity NPD7364 Approved
0.7222 Intermediate Similarity NPD7362 Approved
0.7222 Intermediate Similarity NPD7363 Approved
0.7222 Intermediate Similarity NPD49 Approved
0.7222 Intermediate Similarity NPD7365 Approved
0.7222 Intermediate Similarity NPD47 Approved
0.7222 Intermediate Similarity NPD50 Approved
0.7222 Intermediate Similarity NPD105 Approved
0.7222 Intermediate Similarity NPD48 Approved
0.6818 Remote Similarity NPD8201 Phase 2
0.619 Remote Similarity NPD8200 Phase 2
0.5909 Remote Similarity NPD7356 Approved
0.5909 Remote Similarity NPD7352 Approved
0.5909 Remote Similarity NPD7357 Approved
0.5769 Remote Similarity NPD8189 Approved

Structure

External Identifiers

PubChem CID   5237
ChEMBL   CHEMBL509273
ZINC  

Physicochemical Properties

Molecular Weight:  78.01
ALogP:  0.0381
MLogP:  1.35
XLogP:  0.02
# Rotatable Bonds:  3
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs