General Information of the Compound
Compound ID
CP0463960
Compound Name
(+/-)-7-fluoro-2-(4-methoxyphenyl)chroman-4-one
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Synonyms
(+/-)-7-fluoro-2-(4-methoxyphenyl)chroman-4-one
4H-1-Benzopyran-4-one, 7-fluoro-2,3-dihydro-2-(4-methoxyphenyl)-
4h-1-benzopyran-4-one,7-fluoro-2,3-dihydro-2-(4-methoxyphenyl)-
7-fluoro-2-(4-methoxyphenyl)chroman-4-one
844-66-6
AC1NRRFL
AKOS030553462
BDBM50310194
CHEMBL598720
CTK3D0370
DTXSID70414918
KB-306159
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Structure
Formula
C16H13FO3
Molecular Weight
272.275
Canonical SMILES
COc1ccc(cc1)C1CC(=O)c2ccc(F)cc2O1
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InChI
InChI=1S/C16H13FO3/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-8,15H,9H2,1H3
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InChIKey
MQUZZZVJAVDIPR-UHFFFAOYSA-N
Physicochemical Property
logP
3.5408
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 5271543
SID: 96101621
ChEMBL ID
CHEMBL598720
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 = 170 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (+/-)-7-fluoro-2-(4-methoxyphenyl)chroman-4-one )
Drug Name (+/-)-7-fluoro-2-(4-methoxyphenyl)chroman-4-one
Target(s)
Monoamine oxidase type B (MAO-B)
Inhibitor