General Information of the Compound
Compound ID
CP0455512
Compound Name
3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one
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Structure
Formula
C19H16O4
Molecular Weight
308.333
Canonical SMILES
CC(=O)COc1ccc2oc(=O)c(cc2c1)-c1ccc(C)cc1
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InChI
InChI=1S/C19H16O4/c1-12-3-5-14(6-4-12)17-10-15-9-16(22-11-13(2)20)7-8-18(15)23-19(17)21/h3-10H,11H2,1-2H3
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InChIKey
DUIUWPGAKIPAND-UHFFFAOYSA-N
Physicochemical Property
logP
3.73622
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
56.51
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 56594089
SID: 134225870
ChEMBL ID
CHEMBL1835226
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 5520 nM
   TI
   LI
   LO
   TS