2-METHOXYESTRADIOL

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Synonyms
Status
Molecule Category Free-form
UNII 6I2QW73SR5
EPA CompTox DTXSID3040938

Structure

InChI Key CQOQDQWUFQDJMK-SSTWWWIQSA-N
Smiles COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChI
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26O3
Molecular Weight 302.41
AlogP 3.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - - 4.4
Secreted protein
- - 0.8318 - -
Structural protein
- - - - 19-60
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 74.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 17-60
Homo sapiens
- 250-900 0.8318 - 4.4-100

Related Entries

Cross References

Resources Reference
ChEBI 28955
ChEMBL CHEMBL299613
DrugBank DB02342
FDA SRS 6I2QW73SR5
Human Metabolome Database HMDB0000405
KEGG C05302
PDB ESM
PubChem 66414
SureChEMBL SCHEMBL8796
ZINC ZINC000003818826
CONTENTS