ESTRADIOL ACETATE

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Trade Names
Synonyms
E3A
Status
Molecule Category Free-form
UNII 5R97F5H93P
EPA CompTox DTXSID7045867
Parent Compound: ESTRADIOL

Structure

InChI Key FHXBMXJMKMWVRG-SLHNCBLASA-N
Smiles CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChI
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26O3
Molecular Weight 314.43
AlogP 3.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor alpha agonist AGONIST DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101.03-456.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 101.03-456.3

Target Conservation

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

Cross References

Resources Reference
ChEBI 135981
ChEMBL CHEMBL1200430
DrugBank DB13952
DrugCentral 4497
FDA SRS 5R97F5H93P
PubChem 9818306
SureChEMBL SCHEMBL148561
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