METYRAPONE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC V04CD01
UNII ZS9KD92H6V
EPA CompTox DTXSID1023314

Structure

InChI Key FJLBFSROUSIWMA-UHFFFAOYSA-N
Smiles CC(C)(C(=O)c1cccnc1)c1cccnc1
InChI
InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O
Molecular Weight 226.28
AlogP 2.64
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 42.85
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 11 Cytochrome P450 family 11B Cytochrome P450 11B1
- 14.6-46 - 580 68-98
Enzyme Cytochrome P450 Cytochrome P450 family 11 Cytochrome P450 family 11B Cytochrome P450 11B2
- 42-208 - - 79-95
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- - - - 0-3
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 0 - - 0-0
Enzyme Oxidoreductase
- - - - 54-70
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus niger
- - - - 40
Bos taurus
- - - 580 68-70
Homo sapiens
- 0-208 - - 0-98
Rattus norvegicus
- 1.16 - - -

Cross References

Resources Reference
ChEBI 44241
ChEMBL CHEMBL934
DrugBank DB01011
DrugCentral 1791
FDA SRS ZS9KD92H6V
Human Metabolome Database HMDB0015146
Guide to Pharmacology 5224
KEGG C07205
PDB MYT
PharmGKB PA450486
PubChem 4174
SureChEMBL SCHEMBL637432
ZINC ZINC000000001728
CONTENTS