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Compound InformationSONAR Target prediction
Name:

METHYLERGONOVINE MALEATE

Unique Identifier:SPE01500404
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:426.273 g/mol
X log p:9.761  (online calculus)
Lipinksi Failures1
TPSA20.31
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:CCC(CO)NC(=O)C1CN(C)C2Cc3cnc4cccc(C2=C1)c34.OC(=O)C=CC(O)=O
Source:semisynthetic
Therapeutics:oxytocic

Found: 205 nonactive as graph: single | with analogs [1] << Back 51 52 53 54 55 56 57 58 59 60  Next >> [205]
Species: 4932
Condition: REF2
Replicates: 2
Raw OD Value: r im 0.3288±0.00502046
Normalized OD Score: sc h 0.9424±0.0253708
Z-Score: -1.6743±0.744244
p-Value: 0.139359
Z-Factor: -1.83078
Fitness Defect: 1.9707
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:2|E5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.50 Celcius
Date:2008-08-27 YYYY-MM-DD
Plate CH Control (+):0.0417±0.00058
Plate DMSO Control (-):0.327575±0.01292
Plate Z-Factor:0.8641
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 3
LOPAC 00550 0.9146
SPE01500277 0.9835
LOPAC 01038 1.0000

active | Cluster 4543 | Additional Members: 12 | Rows returned: 1
Prest308 0.343283582089552

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