General Information of the Compound
Compound ID
CP0270170
Compound Name
5-hydroxy-2-(phenylsulfanylmethyl)pyran-4-one
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Structure
Formula
C12H10O3S
Molecular Weight
234.276
Canonical SMILES
Oc1coc(CSc2ccccc2)cc1=O
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InChI
InChI=1S/C12H10O3S/c13-11-6-9(15-7-12(11)14)8-16-10-4-2-1-3-5-10/h1-7,14H,8H2
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InChIKey
HOVLWGFSEOFXSR-UHFFFAOYSA-N
Physicochemical Property
logP
2.6377
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
50.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
16

"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: 44726831
SID: 152228937
ChEMBL ID
CHEMBL2158320
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 79000 nM
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