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Compound InformationSONAR Target prediction
Name:

Bisoprolol fumarate

Unique Identifier:Prest1084
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C40H66N2O12
Molecular Weight:700.434 g/mol
X log p:8.361  (online calculus)
Lipinksi Failures2
TPSA27.69
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:12
Canonical Smiles:CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.OC
(=O)C=CC(O)=O

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 2113.0000±0
Normalized OD Score: sc h 1.0177±0
Z-Score: 0.4000±0
p-Value: 0.689192
Z-Factor: -5.70869
Fitness Defect: 0.3722
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:5|A11
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.80 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):967.5±954.39230
Plate DMSO Control (-):2031±542.13094
Plate Z-Factor:-4.5046
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DBLink | Rows returned: 4
62955 but-2-enedioic acid; 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
5281064 but-2-enedioic acid; 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
6850796 (E)-but-2-enedioate; [2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-yl-azanium
6917733 but-2-enedioic acid; 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol

internal high similarity DBLink | Rows returned: 0

active | Cluster 7246 | Additional Members: 18 | Rows returned: 1
LOPAC 00126 0

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