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Compound InformationSONAR Target prediction
Name:

ESTROPIPATE

Unique Identifier:SPE01505116
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C22H32N2O5S
Molecular Weight:404.312 g/mol
X log p:  (online calculus)
Lipinksi Failures
TPSA
Hydrogen Bond Donor Count:
Hydrogen Bond Acceptors Count:
Rotatable Bond Count:
Canonical Smiles:CC12CCC3C(CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2=O.C1CNCCN1
Source:semisynthetic
Therapeutics:estrogen

Found: 104 nonactive as graph: single | with analogs [1] << Back 41 42 43 44 45 46 47 48 49 50  Next >> [104]
Species: 4932
Condition: NAT1
Replicates: 2
Raw OD Value: r im 0.6965±0.00813173
Normalized OD Score: sc h 1.0018±0.000450062
Z-Score: 0.1134±0.0291517
p-Value: 0.90971
Z-Factor: -40.854
Fitness Defect: 0.0946
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:7|G2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.30 Celcius
Date:2008-06-26 YYYY-MM-DD
Plate CH Control (+):0.040675±0.00048
Plate DMSO Control (-):0.690925±0.02257
Plate Z-Factor:0.8913
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 0

active | Cluster 13348 | Additional Members: 15 | Rows returned: 3
SPE01503676 0.309859154929578
SPE01500286 0.306451612903226
SPE01501181 0.25

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