General Information of the Compound
Compound ID
CP0036694
Compound Name
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
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Synonyms
2',4'-Difluoro-4-hydroxy-(1,1'-biphenyl)-3-carboxylic acid
2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid
2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid
2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid
5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
5-(2,4-Difluorophenyl)salicylic acid
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
5-[2,4-Difluorophenyl]salicylic acid
Adomal
Algobid
Apo-Diflunisal
Apotex Brand of Diflunisal
Cahill May Roberts Brand of Diflunisal
Citidol
Difludol
Diflunisal
Diflunisal (JAN/USP/INN)
Diflunisal Novopharm Brand
Diflunisal [USAN:INN:BAN:JAN]
Diflunisalum
Diflunisalum [INN-Latin]
Dolisal
Dolobid
Dolobid (TN)
Dolobil
Dolobis
Dolocid
Flovacil
Fluniget
Fluodonil
Flustar
Frosst SA Brand of Diflunisal
MK 647
MK-647
MK647
Merck Brand of Diflunisal
Merck Sharp & Dohme Brand of Diflunisal
Noaldol
Novo-Diflunisal
Novopharm Brand of Diflunisal
Nu Pharm Brand of Diflunisal
Nu-Diflunisal
Nu-Pharm Brand of Diflunisal
Reuflos
Unisal
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Structure
Formula
C13H8F2O3
Molecular Weight
250.2
Canonical SMILES
OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F
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InChI
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
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InChIKey
HUPFGZXOMWLGNK-UHFFFAOYSA-N
CAS
22494-42-4
Physicochemical Property
logP
3.0356
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 3059
SID: 12013398
ChEMBL ID
CHEMBL898
DrugBank ID
DB00861
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: PT04064, Solute carrier family 22 member 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 850 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Diflunisal )
Drug Name Diflunisal
Company Merck & Co
Indication
Pain
Approved
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
Inhibitor