General Information of the Compound
Compound ID
CP0438247
Compound Name
2-(4-Butoxy-phenyl)-N-hydroxy-3,N-dimethyl-butyramide
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Structure
Formula
C16H25NO3
Molecular Weight
279.38
Canonical SMILES
CCCCOc1ccc(cc1)C(C(C)C)C(=O)N(C)O
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InChI
InChI=1S/C16H25NO3/c1-5-6-11-20-14-9-7-13(8-10-14)15(12(2)3)16(18)17(4)19/h7-10,12,15,19H,5-6,11H2,1-4H3
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InChIKey
IVJIEZOAIZCFBG-UHFFFAOYSA-N
Physicochemical Property
logP
3.4527
Rotatable Bonds
7
Heavy Atom Count
20
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44386255
ChEMBL ID
CHEMBL367913
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 850 nM
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