General Information of the Compound
Compound ID
CP0448949
Compound Name
2-Benzo[1,3]dioxol-5-yl-2H-chromene-3-carboxylic acid
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Structure
Formula
C17H12O5
Molecular Weight
296.278
Canonical SMILES
OC(=O)C1=Cc2ccccc2OC1c1ccc2OCOc2c1
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InChI
InChI=1S/C17H12O5/c18-17(19)12-7-10-3-1-2-4-13(10)22-16(12)11-5-6-14-15(8-11)21-9-20-14/h1-8,16H,9H2,(H,18,19)
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InChIKey
JNSMHQQTSSZGNR-UHFFFAOYSA-N
Physicochemical Property
logP
3.017
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
64.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 10880982
SID: 15927044
ChEMBL ID
CHEMBL305149
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: PT01885, Endothelin receptor type B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS