METHOXSALEN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D05AD02 D05BA02
UNII U4VJ29L7BQ
EPA CompTox DTXSID8020830

Structure

InChI Key QXKHYNVANLEOEG-UHFFFAOYSA-N
Smiles COc1c2occc2cc2ccc(=O)oc12
InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8O4
Molecular Weight 216.19
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 52.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 16.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 84
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A Cytochrome P450 2A6
- - - 250-800 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2A
- - - 250-800 -
Enzyme Hydrolase
- 760 - - 4.4-8.34
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -1.6-107.28
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 102.46-107.28
Electrophorus electricus
- - - - 4.4
Equus caballus
- - - - 8.34
Homo sapiens
- 400-900 - 40-800 -4.9-84
Mus musculus
- 100 - - 39.1-61
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 0-86

Related Entries

Cross References

Resources Reference
ChEBI 18358
ChEMBL CHEMBL416
DrugBank DB00553
DrugCentral 30
FDA SRS U4VJ29L7BQ
Human Metabolome Database HMDB0014693
KEGG C01864
PDB 8MO
PharmGKB PA450433
PubChem 4114
SureChEMBL SCHEMBL19168
ZINC ZINC000002548959
CONTENTS