General Information of the Compound
Compound ID
CP0574567
Compound Name
2-(3-fluorophenyl)ethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
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Structure
Formula
C19H19FO5
Molecular Weight
346.354
Canonical SMILES
COc1cc(\C=C\C(=O)OCCc2cccc(F)c2)cc(OC)c1O
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InChI
InChI=1S/C19H19FO5/c1-23-16-11-14(12-17(24-2)19(16)22)6-7-18(21)25-9-8-13-4-3-5-15(20)10-13/h3-7,10-12,22H,8-9H2,1-2H3/b7-6+
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InChIKey
TZBDRULWWNTJCJ-VOTSOKGWSA-N
Physicochemical Property
logP
3.3476
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
64.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 166629083
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: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL Homo sapiens (Human)  1
1
IC50 = 230 nM
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