General Information of the Compound
Compound ID
CP0453385
Compound Name
2,6-Diisopropyl-4-[2-(3-methyl-isoxazol-5-yl)-vinyl]-phenol
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Structure
Formula
C18H23NO2
Molecular Weight
285.387
Canonical SMILES
CC(C)c1cc(\C=C\c2cc(C)no2)cc(C(C)C)c1O
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InChI
InChI=1S/C18H23NO2/c1-11(2)16-9-14(10-17(12(3)4)18(16)20)6-7-15-8-13(5)19-21-15/h6-12,20H,1-5H3/b7-6+
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InChIKey
VCSUZVJDKYTYIN-VOTSOKGWSA-N
Physicochemical Property
logP
5.10582
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
46.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 135827488
ChEMBL ID
CHEMBL151433
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 = 1000 nM
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