PSORALEN

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Synonyms
Status
Molecule Category Free-form
UNII KTZ7ZCN2EX
EPA CompTox DTXSID00216205

Structure

InChI Key ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Smiles O=c1ccc2cc3ccoc3cc2o1
InChI
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6O3
Molecular Weight 186.17
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 69
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A Cytochrome P450 2A6
- - - 600 -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - - 19.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 100
Homo sapiens
- - - 600 19.3-69
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 60
Trypanosoma brucei brucei
- - - - 50.3

Cross References

Resources Reference
ChEBI 27616
ChEMBL CHEMBL164660
FDA SRS KTZ7ZCN2EX
Human Metabolome Database HMDB0034272
KEGG C09305
PubChem 6199
SureChEMBL SCHEMBL17835
ZINC ZINC000000120283
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