Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR4483)
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 Diabetes mellitus [ICD11: 5A10] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 304.4 Topological Polar Surface Area 80.9
Heavy Atom Count 22 Rotatable Bond Count 0
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
27125
ChEBI ID
CHEBI:142773
CAS Number
15183-37-6
TTD Drug ID
D0L3TR
Formula
C18H24O4
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
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Estetrol M1 PDM010237 N. A. Oxidation - 7-Hydroxylation of sterol 1 Human
Estetrol M2 PDM010238 N. A. Conjugation - 3-OH-Glucuronidation of sterol 1 Human
Estetrol M3 PDM010239 N. A. Conjugation - 17-OH-Glucuronidation of sterol 1 Human
Estetrol M4 PDM010240 N. A. Conjugation - 3-O-Sulfation of phenolic hydroxysteroid 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[3]
References
1 ClinicalTrials.gov (NCT00563472) Feasibility Study Into the Contraceptive Effect of Estetrol. U.S. National Institutes of Health.
2 Altered drug metabolism during pregnancy: hormonal regulation of drug-metabolizing enzymes
3 Differential glucuronidation of bile acids, androgens and estrogens by human UGT1A3 and 2B7

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