ESTRIOL

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: G03CA04
UNII: FB33469R8E

Structure
InChI Key PROQIPRRNZUXQM-ZXXIGWHRSA-N
Smile C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24O3
Molecular Weight 288.39
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 0.0
Polar Surface Area 60.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
MODULATOR Estrogen receptor modulator
Primary Target
Estrogen receptor-α
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 51 Cytochrome P450 family 51A Cytochrome P450 51A1
- - 100000 - -
Enzyme Hydrolase
- - - - 1.256
Enzyme Oxidoreductase
- 8635 - - 29.5
Enzyme Transferase
- - - - 6.77-12.75
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -53.82--7.43
Membrane receptor Family A G protein-coupled receptor
53000 - - - -
Secreted protein
- - 234.42 10000 -
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
1.995 1.691 - 0.483 -
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
0.1259 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- 39345 - 17884 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 436515.83 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 10336 - 5491 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - 9800 102.73
Unclassified protein
- 20100 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Atrophic Vaginitis 3 D059268 ClinicalTrials
Multiple Sclerosis, Relapsing-Remitting 2 D020529 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 2 D020528 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 2 D020528 ClinicalTrials
Menopause 2 D008593 ClinicalTrials
Pregnancy 1 D011247 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 50-27-1
ChEBI 27974
ChEMBL CHEMBL193482
DrugBank DB04573
DrugCentral 3187
EPA CompTox DTXSID9022366
FDA SRS FB33469R8E
Human Metabolome Database HMDB00153
Guide to Pharmacology 2821
PDB ESL
PharmGKB PA164769104
PubChem 5756
SureChEMBL SCHEMBL78033
ZINC ZINC000003815418
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