General Information of the Compound
Compound ID
CP0411686
Compound Name
CHEBI:52367
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Structure
Formula
C11H8O
Molecular Weight
156.184
Canonical SMILES
O=Cc1cccc2ccccc12
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InChI
InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
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InChIKey
SQAINHDHICKHLX-UHFFFAOYSA-N
CAS
30678-61-6
66-77-3
Physicochemical Property
logP
2.6523
Rotatable Bonds
1
Heavy Atom Count
12
Polar Areas
17.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
12

"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: 6195
SID: 14772380
ChEMBL ID
CHEMBL3265260
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: PT02289, Serine/threonine-protein kinase/endoribonuclease IRE1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS