Ethinyl Estradiol

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'''Ethinyl Estradiol'''
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'''Pubchem(5991)'''
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A semisynthetic alkylated ESTRADIOL with a 17-alpha-ethinyl substitution. It has high estrogenic potency when administered orally, and is often used as the estrogenic component in ORAL CONTRACEPTIVES.
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'''KEGG PATHWAY'''(C07534,D00554)
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<table align='right' border=1>
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'''Category'''  Hormone
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<tr><td>
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<jmol><jmolApplet>
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'''Activity''' Estrogen
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<size>200</size>
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<script>spin on;color atoms amino;</script>
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<uploadedFileContents>NPH164.SDF</uploadedFileContents>
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<color>black</color>
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</jmolApplet>
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</jmol>
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</td></tr></table>
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==Description==
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A semisynthetic alkylated ESTRADIOL with a 17-alpha-ethinyl   substitution. It has high estrogenic potency when administered orally,  and is often used as the estrogenic component in ORAL  CONTRACEPTIVES.
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==General Properties==
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<b>*Molecular Weight</b>
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{| border="1;width:100%; height:200px;style=text-align:center"
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|+'''Table I:'''
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|-
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! style="background:brown; color:white" |Physical Property
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! style="background:brown; color:white" |Value
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! style="background:brown; color:white" |Units
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! style="background:brown; color:white" |Temp (deg C)
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! style="background:brown; color:white" |Source
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|-
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|Melting Point
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|183
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|deg C  
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|EXP
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|-
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|log P (octanol-water)
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|3.67
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|(none)  
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|EXP
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|-
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|Water Solubility
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|11.3
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|mg/L
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|27
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|EXP
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|-
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|Vapor Pressure
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|2.67E-09
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|mm Hg
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|25
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|EST
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|-
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|Henry's Law Constant
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|7.94E-12
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|atm-m3/mole
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|25
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|EST
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|-
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|Atmospheric OH Rate Constant
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|1.25E-10
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|cm3/molecule-sec
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|25
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|EST
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|-
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|}
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{| border="1;width:100%; height:200px;style=text-align:center"
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|+'''Table I:'''
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|-
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! style="background:brown; color:white" |Organism
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! style="background:brown; color:white" |Test Type 
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! style="background:brown; color:white" |Route 
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! style="background:brown; color:white" |Reported Dose (Normalized Dose)
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! style="background:brown; color:white" |Effect
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! style="background:brown; color:white" |Source
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|-
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|mouse
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|LD50
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|intraperitoneal
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|250mg/kg (250mg/kg)
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|BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
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296.4
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BEHAVIORAL: ATAXIA
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KIDNEY, URETER, AND BLADDER: OTHER CHANGES
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|Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
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|-
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|mouse
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|LD50
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|oral
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|950mg/kg (950mg/kg)
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|  
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|Drugs in Japan Vol. -, Pg. 222, 1995.
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|-
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|mouse
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|LD50
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|subcutaneous
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|> 3gm/kg (3000mg/kg)
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|BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
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|BLOOD: HEMORRHAGE Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
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|-
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|rat
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|LD50
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|intraperitoneal
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|471mg/kg (471mg/kg)
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|BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
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<b>*Molecular Formula</b>
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BEHAVIORAL: ATAXIA
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KIDNEY, URETER, AND BLADDER: OTHER CHANGES
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|Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
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|-
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|rat
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|LD50
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|oral
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|960mg/kg (960mg/kg)
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| 
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|Drugs in Japan Vol. -, Pg. 222, 1995.
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|-
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|rat
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|LD50
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|subcutaneous
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|> 2gm/kg (2000mg/kg)
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|BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
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C<sub>2</sub><sub>0</sub>H<sub>2</sub><sub>4</sub>O<sub>2</sub>
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BLOOD: HEMORRHAGE
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|Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
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|-
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|women
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|TDLo
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|oral
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|21mg/kg/21D-I (21mg/kg)
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|LUNGS, THORAX, OR RESPIRATION: DYSPNEA
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<b>*IUPAC NAME</b>
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GASTROINTESTINAL: NAUSEA OR VOMITING
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|Lancet. Vol. 1, Pg. 1479, 1973.
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(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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|-
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|}
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<b>*Canonical Smiles</b>
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CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
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<b>*Isomeric Smiles</b>
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C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
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==PhysioChemical Properties==
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<b>*Melting Point</b>
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183(EXP)
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<b>*LogP</b>
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3.67(EXP)
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<b>*Water Solubility</b>
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11.3(EXP) at 27C
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==External Links==
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*[http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5991]Pubchem
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*[http://www.genome.jp/dbget-bin/www_bget?compound+C07534]KEGG Compound
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*[http://www.genome.jp/dbget-bin/www_bget?drug+D00554]KEGG Drug
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*[http://www.drugbank.ca/drugs/DB00977]Drugbank
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[[Categories:Hormones]]
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Revision as of 07:12, 13 February 2009

Ethinyl Estradiol Pubchem(5991)

A semisynthetic alkylated ESTRADIOL with a 17-alpha-ethinyl substitution. It has high estrogenic potency when administered orally, and is often used as the estrogenic component in ORAL CONTRACEPTIVES.

KEGG PATHWAY(C07534,D00554)

Category Hormone

Activity Estrogen

Table I:
Physical Property Value Units Temp (deg C) Source
Melting Point 183 deg C EXP
log P (octanol-water) 3.67 (none) EXP
Water Solubility 11.3 mg/L 27 EXP
Vapor Pressure 2.67E-09 mm Hg 25 EST
Henry's Law Constant 7.94E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.25E-10 cm3/molecule-sec 25 EST
Table I:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA KIDNEY, URETER, AND BLADDER: OTHER CHANGES

Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
mouse LD50 oral 950mg/kg (950mg/kg) Drugs in Japan Vol. -, Pg. 222, 1995.
mouse LD50 subcutaneous > 3gm/kg (3000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BLOOD: HEMORRHAGE Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
rat LD50 intraperitoneal 471mg/kg (471mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA KIDNEY, URETER, AND BLADDER: OTHER CHANGES

Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
rat LD50 oral 960mg/kg (960mg/kg) Drugs in Japan Vol. -, Pg. 222, 1995.
rat LD50 subcutaneous > 2gm/kg (2000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BLOOD: HEMORRHAGE

Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 18, Pg. 2583, 1990.
women TDLo oral 21mg/kg/21D-I (21mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: NAUSEA OR VOMITING

Lancet. Vol. 1, Pg. 1479, 1973.
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