General Information of the Compound
Compound ID
CP0563306
Compound Name
3-[1-[4-(2-methylpropyl)phenyl]ethyl]oxetan-3-ol
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Structure
Formula
C15H22O2
Molecular Weight
234.339
Canonical SMILES
CC(C)Cc1ccc(cc1)C(C)C1(O)COC1
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InChI
InChI=1S/C15H22O2/c1-11(2)8-13-4-6-14(7-5-13)12(3)15(16)9-17-10-15/h4-7,11-12,16H,8-10H2,1-3H3
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InChIKey
NKVCYARLQBRGJA-UHFFFAOYSA-N
Physicochemical Property
logP
2.7499
Rotatable Bonds
4
Heavy Atom Count
17
Polar Areas
29.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 145973257
ChEMBL ID
CHEMBL4215671
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 = 8400 nM
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