ETHINYL ESTRADIOL

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 423D2T571U
EPA CompTox DTXSID5020576

Structure

InChI Key BFPYWIDHMRZLRN-SLHNCBLASA-N
Smiles C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O2
Molecular Weight 296.41
AlogP 3.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor alpha agonist AGONIST ISBN
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 18
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - 800-900 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 27
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 65
Enzyme Oxidoreductase
- 570 - 430 3.4-8.3
Enzyme Transferase
- 20 4.3-500 8.9-19 -
Secreted protein
- - 154.88 - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
0.3 2-8.035 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
0.16-0.37 8.1-17.78 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 13.12-61.16
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 60
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 13.12-61.16
Homo sapiens
0.16-0.37 2-570 4.3-500 8.9-900 3.4-65
Mus musculus
- - - - 58-64
Oryctolagus cuniculus
- 0.24 - - -

Target Conservation

Protein: Estrogen receptor alpha
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831

Related Entries

Cross References

Resources Reference
ChEBI 4903
ChEMBL CHEMBL691
DrugBank DB00977
DrugCentral 1082
FDA SRS 423D2T571U
Human Metabolome Database HMDB0001926
Guide to Pharmacology 7071
PDB 3WF
PharmGKB PA449527
PubChem 5991
SureChEMBL SCHEMBL4071
ZINC ZINC000003812897
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