General Information of the Compound
Compound ID
CP0468050
Compound Name
7-(2-hydroxyethoxy)-8-prop-2-enylchromen-2-one
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Structure
Formula
C14H14O4
Molecular Weight
246.262
Canonical SMILES
OCCOc1ccc2ccc(=O)oc2c1CC=C
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InChI
InChI=1S/C14H14O4/c1-2-3-11-12(17-9-8-15)6-4-10-5-7-13(16)18-14(10)11/h2,4-7,15H,1,3,8-9H2
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InChIKey
MHFXPJRIPWAOOF-UHFFFAOYSA-N
Physicochemical Property
logP
1.8926
Rotatable Bonds
5
Heavy Atom Count
18
Polar Areas
59.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 44315735
ChEMBL ID
CHEMBL77117
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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 > 81214.97604 nM
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