[131I]-EPIGALLOCATECHIN GALLATE

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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 MHXHIBRHWIVYQD-SEFFQDMFSA-N
Smiles Oc1cc(cc(O)c1O)[C@H]2Oc3cc(O)c([131I])c(O)c3C[C@H]2OC(=O)c4cc(O)c(O)c(O)c4
InChI
InChI=1S/C22H17IO11/c23-17-10(24)6-15-9(18(17)29)5-16(21(33-15)7-1-11(25)19(30)12(26)2-7)34-22(32)8-3-13(27)20(31)14(28)4-8/h1-4,6,16,21,24-31H,5H2/t16-,21-/m1/s1/i23+4

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17IO11
Molecular Weight 588.36
AlogP 3.68
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 197.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Biodistribution in Rattus norvegicus Wistar albino (rat) lung at 74 MBq/umol, iv administered 60 min post dose of non radiolabelled compound measured at 150 min Rattus norvegicus 0.22 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) lung at 74 MBq/umol, iv administered 60 min post dose of non radiolabelled compound measured at 60 min Rattus norvegicus 0.23 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) lung at 74 MBq/umol, iv administered 60 min post dose of non radiolabelled compound measured at 30 min Rattus norvegicus 0.25 % ID/g
Ratio of drug uptake in Rattus norvegicus Wistar albino (rat) lung to blood at 74 MBq/umol, iv measured at 30 min Rattus norvegicus 0.96
Ratio of drug uptake in Rattus norvegicus Wistar albino (rat) lung to muscle at 74 MBq/umol, iv measured at 30 min Rattus norvegicus 2.69
Biodistribution in Rattus norvegicus Wistar albino (rat) kidney at 74 MBq/umol, iv after 60 min Rattus norvegicus None
Biodistribution in Rattus norvegicus Wistar albino (rat) stomach at 74 MBq/umol, iv after 60 min Rattus norvegicus None
Biodistribution in Rattus norvegicus Wistar albino (rat) small intestine at 74 MBq/umol, iv after 60 min Rattus norvegicus None
Biodistribution in Rattus norvegicus Wistar albino (rat) large intestine at 74 MBq/umol, iv after 60 min Rattus norvegicus None
Biodistribution in Rattus norvegicus Wistar albino (rat) liver at 74 MBq/umol, iv after 60 min Rattus norvegicus None
Biodistribution in Rattus norvegicus Wistar albino (rat) kidney at 74 MBq/umol, iv measured at 60 min Rattus norvegicus 0.37 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) stomach at 74 MBq/umol, iv measured at 60 min Rattus norvegicus 2.76 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) large intestine at 74 MBq/umol, iv measured at 60 min Rattus norvegicus 1.04 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) small intestine at 74 MBq/umol, iv measured at 60 min Rattus norvegicus 0.71 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) liver at 74 MBq/umol, iv measured at 60 min Rattus norvegicus 0.23 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) pancreas at 74 MBq/umol, iv measured at 30 min Rattus norvegicus 0.32 % ID/g
Biodistribution in Rattus norvegicus Wistar albino (rat) lung at 74 MBq/umol, iv measured at 30 min Rattus norvegicus 0.45 % ID/g
Octanol-water partition coefficient of the compound None 1.46
Metabolic stability in Homo sapiens (human) serum at 24 hr Homo sapiens 83.0 %
Metabolic stability in Homo sapiens (human) serum at 4 hr Homo sapiens 84.0 %
Metabolic stability in Homo sapiens (human) serum at 3 hr Homo sapiens 86.0 %
Metabolic stability in Homo sapiens (human) serum at 2 hr Homo sapiens 87.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2235644
PubChem 76308050
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