Details of the Drug

General Information of Drug (ID: DMTB63Q)

Drug Name

Estetrol

Synonyms

Estetrol (oral, contraception/hormone deficiency/osteoporosis/cardiovascular disease/autoimmune disease/breast cancer/prostate cancer); Estetrol (oral, contraception/hormone deficiency/osteoporosis/cardiovascular disease/autoimmune disease/breast cancer/prostate cancer), Pantarhei; Estrogen receptor modulator (oral, contraception/hormone deficiency/autoimmune disease/breast cancer/prostate cancer/osteoporosis/cardiovascular disease), Pantarhei

Indication

Disease Entry	ICD 11	Status	REF
Autoimmune diabetes	5A10	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

304.4

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption Tmax: The time to maximum plasma concentration (Tmax) is 3-8 h [2]
Bioavailability: The bioavailability of drug is 88% [2]
Elimination: Approximately 69% of a dose of estetrol is excreted in the urine, and about 22% is excreted in the feces as unchanged drug [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 27 hours [4]
Metabolism: The drug is metabolized via the hepatic [5]

Chemical Identifiers

Formula: C18H24O4
IUPAC Name: (8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKey: AJIPIJNNOJSSQC-NYLIRDPKSA-N

Cross-matching ID

PubChem CID: 27125
ChEBI ID: CHEBI:142773
CAS Number: 15183-37-6
UNII: ENB39R14VF
DrugBank ID: DB12235
TTD ID: D0L3TR

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Modulator	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00563472) Feasibility Study Into the Contraceptive Effect of Estetrol. U.S. National Institutes of Health.
2	Clinical pharmacokinetics and pharmacodynamics of solifenacin. Clin Pharmacokinet. 2009;48(5):281-302. doi: 10.2165/00003088-200948050-00001.
3	Thomas MP, Potter BV: The structural biology of oestrogen metabolism. J Steroid Biochem Mol Biol. 2013 Sep;137:27-49. doi: 10.1016/j.jsbmb.2012.12.014. Epub 2013 Jan 4.
4	FDA Approved Drug Products: NEXTSTELLIS (drospirenone and estetrol) tablets for oral use
5	Product monograph: Nexstellis (estetrol and drospirenone) oral tablets
6	Clinical pipeline report, company report or official report of Pantarhei Bioscience.