| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 22 | No |
Popular Name: Ethinyl Estradiol Ethinyl Estradiol
17-alpha-Ethinyl-17-beta-estradiol
17-alpha-Ethynyl-17-beta-oestradiol
17-alpha-Ethynylestradiol-17-beta
17.alpha.-Ethinyl-17.beta.-estradiol
17.alpha.-Ethynyl-17.beta.-oestradiol
17.alpha.-Ethynylestradiol-l7.beta.
17.alpha.-Ethynyloestradiol-17.beta.
17.beta.-Estradiol, 17-ethynyl-
17alpha-Ethinyl estradiol; 57-63-6; C07534; Ethinyl estradiol; Ethinylestradiol; Ethynyl estradiol
17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol
17alpha-Ethinylestradiol-17beta
17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol
17alpha-Ethynyloestradiol-17beta
19-Nor-1,3,5(10),17alpha-Pregnatrien-20-yne-3,17-diol
57-63-6; D00554; Estinyl (TN); Ethinyl estradiol (USP); Ethinylestradiol (JP16/INN)
CPD000058319; ETHYNYLESTRADIOL; 57-63-6
CPD000058319; ETHYNYLESTRADIOL; Ethinyloestradiol; SAM001247008
CPD000058319; ETHYNYLESTRADIOL; SAM001247008
Effik Brand of Ethinyl Estradiol
Ethinyl Estradiol, (8 alpha)-Isomer
Ethinylestradiol [INN:BAN:JAN]
Ethinylestradiolum [INN-Latin]
Ethinyloestradiol [Steroidal oestrogens]
Ethynylestradiol, Ethinyl Estradiol
Hemihydrate, Ethinyl Estradiol
Jenapharm Brand of Ethinyl Estradiol
Organon Brand of Ethinyl Estradiol
PUBERTAL ETHINYL ESTRADIOL STUDY
Schering Brand of Ethinyl Estradiol
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.66 | 5.85 | -5.9 | 2 | 2 | 0 | 40 | 296.41 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Metabolically active steroid | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 6.77e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| UniProt Database Links | AOXA_HUMAN; ST1E1_HUMAN; TTHY_XENLA; UD11_HUMAN | ChEBI |
| Indications | contraceptive | KeyOrganics Bioactives |
| Patent Database Links | EP1342814; EP1598069; EP1640009; EP1842521; EP1938798; US2004072813; US2006030555; US2008051463; WO2005082908; WO2006060142; WO2006098961 | ChEBI |
| biological_use | Estrogen | IBScreen Bioactives |
| Therapy | estrogen, plus progestogen as oral contraceptive | SMDC Pharmakon |
| Target | Estrogen/progestogen Receptor | Selleck Chemicals |
| biological_use | Metabolically active steroid | IBScreen Bioactives IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101476 | NIH Clinical Collection via PubChem |
| biological_use | Oral contraceptive | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101476 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |
| ADO-2-E | Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 570 | 0.40 | ADME/T ≤ 10μM |
| CP2B6-2-E | Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 900 | 0.38 | ADME/T ≤ 10μM |
| Z80936-1-O | HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other | Other | 3000 | 0.35 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 2 | 0.55 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 17.7827941 | 0.49 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 2 | 0.55 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 17.7827941 | 0.49 | Binding ≤ 10μM |
| ADO_HUMAN | Q06278 | Aldehyde Oxidase, Human | 570 | 0.40 | ADME/T ≤ 10μM |
| CP2B6_HUMAN | P20813 | Cytochrome P450 2B6, Human | 800 | 0.39 | ADME/T ≤ 10μM |
| Z80936 | Z80936 | HEK293 (Embryonic Kidney Fibroblasts) | 3000 | 0.35 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Vitamins B6 activation to pyridoxal phosphate | |
| Xenobiotics |
