[18F]FEBA HYDROLYTIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SCSQOYXJIKREIZ-DWSYCVKZSA-N
Smiles OC(=O)CNC(=O)c1ccc(OCC[18F])cc1
InChI
InChI=1S/C11H12FNO4/c12-5-6-17-9-3-1-8(2-4-9)11(16)13-7-10(14)15/h1-4H,5-7H2,(H,13,16)(H,14,15)/i12-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12FNO4
Molecular Weight 240.22
AlogP 0.9
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 75.63
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Biodistribution in tumor of Mus musculus KM (mouse) by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) brain by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) blood by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) muscle by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) kidney by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) lung by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) spleen by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) liver by microPET imaging analysis Mus musculus None
Biodistribution in tumor bearing Mus musculus KM (mouse) heart by microPET imaging analysis Mus musculus None
Ratio of drug uptake in tumor to muscle in Mus musculus KM (mouse) at 60 min Mus musculus 1.93
Ratio of drug uptake in tumor to muscle in Mus musculus KM (mouse) at 120 min Mus musculus 2.57
Ratio of drug uptake in tumor to muscle in Mus musculus KM (mouse) at 30 min Mus musculus 0.99
Ratio of drug uptake in tumor to muscle in Mus musculus KM (mouse) at 15 min Mus musculus 1.09
Ratio of drug uptake in tumor to muscle in Mus musculus KM (mouse) at 5 min Mus musculus 1.27
Ratio of drug uptake in tumor to blood in Mus musculus KM (mouse) at 120 min Mus musculus 1.2
Ratio of drug uptake in tumor to blood in Mus musculus KM (mouse) at 60 min Mus musculus 1.61
Ratio of drug uptake in tumor to blood in Mus musculus KM (mouse) at 30 min Mus musculus 1.2
Ratio of drug uptake in tumor to blood in Mus musculus KM (mouse) at 15 min Mus musculus 0.61
Ratio of drug uptake in tumor to blood in Mus musculus KM (mouse) at 5 min Mus musculus 0.37
Biodistribution in Mus musculus KM (mouse) tumor at 120 min by microPET imaging analysis Mus musculus 0.36 % ID/g
Biodistribution in Mus musculus KM (mouse) tumor at 60 min by microPET imaging analysis Mus musculus 0.29 % ID/g
Biodistribution in Mus musculus KM (mouse) tumor at 30 min by microPET imaging analysis Mus musculus 0.47 % ID/g
Biodistribution in Mus musculus KM (mouse) tumor at 5 min by microPET imaging analysis Mus musculus 1.72 % ID/g
Biodistribution in Mus musculus KM (mouse) tumor at 15 min by microPET imaging analysis Mus musculus 0.89 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) brain at 120 min by microPET imaging analysis Mus musculus 0.13 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) brain at 60 min by microPET imaging analysis Mus musculus 0.06 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) brain at 15 min by microPET imaging analysis Mus musculus 0.23 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) brain at 30 min by microPET imaging analysis Mus musculus 0.12 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) brain at 5 min by microPET imaging analysis Mus musculus 0.34 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) blood at 120 min by microPET imaging analysis Mus musculus 0.3 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) blood at 60 min by microPET imaging analysis Mus musculus 0.18 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) blood at 30 min by microPET imaging analysis Mus musculus 0.39 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) blood at 15 min by microPET imaging analysis Mus musculus 1.45 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) blood at 5 min by microPET imaging analysis Mus musculus 4.57 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) muscle at 120 min by microPET imaging analysis Mus musculus 0.14 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) muscle at 30 min by microPET imaging analysis Mus musculus 0.47 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) muscle at 60 min by microPET imaging analysis Mus musculus 0.15 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) muscle at 15 min by microPET imaging analysis Mus musculus 0.82 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) muscle at 5 min by microPET imaging analysis Mus musculus 1.35 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) kidney at 120 min by microPET imaging analysis Mus musculus 0.32 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) kidney at 60 min by microPET imaging analysis Mus musculus 0.46 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) kidney at 30 min by microPET imaging analysis Mus musculus 1.17 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) kidney at 5 min by microPET imaging analysis Mus musculus 17.9 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) kidney at 15 min by microPET imaging analysis Mus musculus 5.15 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) Lung at 120 min by microPET imaging analysis Mus musculus 0.2 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) Lung at 60 min by microPET imaging analysis Mus musculus 0.18 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) Lung at 30 min by microPET imaging analysis Mus musculus 0.37 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) Lung at 15 min by microPET imaging analysis Mus musculus 1.11 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) spleen at 120 min by microPET imaging analysis Mus musculus 0.2 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) Lung at 5 min by microPET imaging analysis Mus musculus 3.37 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) spleen at 60 min by microPET imaging analysis Mus musculus 0.21 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) spleen at 30 min by microPET imaging analysis Mus musculus 0.22 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) spleen at 15 min by microPET imaging analysis Mus musculus 0.48 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) liver at 120 min by microPET imaging analysis Mus musculus 0.37 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) spleen at 5 min by microPET imaging analysis Mus musculus 1.12 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) liver at 30 min by microPET imaging analysis Mus musculus 0.38 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) liver at 60 min by microPET imaging analysis Mus musculus 0.25 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) liver at 5 min by microPET imaging analysis Mus musculus 2.75 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) liver at 15 min by microPET imaging analysis Mus musculus 1.08 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) heart at 120 min by microPET imaging analysis Mus musculus 0.25 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) heart at 60 min by microPET imaging analysis Mus musculus 0.22 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) heart at 30 min by microPET imaging analysis Mus musculus 0.28 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) heart at 5 min by microPET imaging analysis Mus musculus 2.24 % ID/g
Biodistribution in tumor bearing Mus musculus KM (mouse) heart at 15 min by microPET imaging analysis Mus musculus 0.75 % ID/g
Octanol-PBS partition coefficient of the compound at pH 7.4 by gamma counter None -1.55

Cross References

Resources Reference
ChEMBL CHEMBL2236111
PubChem 76333414
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