General Information of Drug (ID: DM07U2A)

Drug Name
Estradiol acetate
Synonyms Femring
Indication
Disease Entry ICD 11 Status REF
Hormone replacement therapy 8E01 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.4
Topological Polar Surface Area (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 1129 ng/L [2]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1 h [2]
Metabolism
The drug is metabolized via the hepatic [2]
Chemical Identifiers
Formula
C20H26O3
IUPAC Name
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C
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
InChIKey
FHXBMXJMKMWVRG-SLHNCBLASA-N
Cross-matching ID
PubChem CID
9818306
ChEBI ID
CHEBI:135981
CAS Number
4245-41-4
DrugBank ID
DB13952
TTD ID
D0T7ZQ
INTEDE ID
DR0636

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 [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [4]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [4]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DEYGVN4 UD11_HUMAN Substrate [5]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [6]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [7]
Cytochrome P450 3A5 (CYP3A5) DEIBDNY CP3A5_HUMAN Substrate [8]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [9]
Cytochrome P450 3A7 (CYP3A7) DERD86B CP3A7_HUMAN Substrate [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hormone replacement therapy
ICD Disease Classification 8E01
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME UGT1A1 7.69E-01 1.91E-02 5.45E-02
Cytochrome P450 2C8 (CYP2C8) DME CYP2C8 9.78E-01 -3.38E-03 -5.71E-02
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 9.96E-01 -7.53E-02 -5.68E-01
Cytochrome P450 3A5 (CYP3A5) DME CYP3A5 5.82E-01 -6.00E-02 -2.69E-01
Mephenytoin 4-hydroxylase (CYP2C19) DME CYP2C19 3.44E-01 -1.85E-01 -5.25E-01
Cytochrome P450 2C9 (CYP2C9) DME CYP2C9 9.09E-01 -9.26E-02 -3.68E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 9.85E-01 2.24E-02 7.33E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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