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Compound InformationSONAR Target prediction
Name:

ESTRIOL

Unique Identifier:SPE01500285
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:264.191 g/mol
X log p:6.586  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:0
Canonical Smiles:CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O
Class:sterol
Source:mammalian hormone
Reference:JACS 76:2943 (1954); Biochem Prep 12:81 (1968); J Steroid Biochem 20:945 (1984)
Therapeutics:estrogen
Generic_name:1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
Chemical_iupac_name:ESTRIOL
Drug_type:Experimental
Kegg_compound_id:C05141
Drugbank_id:EXPT01361
Logp:2.337
Cas_registry_number:50-27-1
Drug_category:Cytochrome P450 51 inhibitor
Organisms_affected:-1

Found: 205 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: BY4741
Replicates: 2
Raw OD Value: r im 0.7295±0.00282843
Normalized OD Score: sc h 0.9764±0.0137712
Z-Score: -0.4182±0.534025
p-Value: 0.696904
Z-Factor: -7.73824
Fitness Defect: 0.3611
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:2|A4
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.083±0.00644
Plate DMSO Control (-):0.9722500000000002±0.02792
Plate Z-Factor:0.9122
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DBLink | Rows returned: 222 3 4 Next >> 
3269 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
5756 (8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol
27067 (16R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
68929 (8S,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol
197991 (8S,9S,14S,16R,17R)-13-ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
256737 (8S,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol

internal high similarity DBLink | Rows returned: 3
LOPAC 00900 0.9697
NRB 03797 0.9697
SPE01500282 0.9697

nonactive | Cluster 13982 | Additional Members: 12 | Rows returned: 92 Next >> 
SPE01500283 0.423076923076923
SPE01500284 0.394736842105263
LOPAC 01056 0.391304347826087
SPE01501179 0.366197183098592
Prest1161 0.348484848484849
SPE01501184 0.318181818181818

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