| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 18 | Yes |
Popular Name: Diflunisal Diflunisal
Find On: PubMed — Wikipedia — Google
CAS Numbers: 22494-42-4 , [22494-42-4]
(1,1'-Biphenyl)-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-
2',4'-Difluoro-4-hydroxy-(1,1'-biphenyl)-3-carboxylic acid
2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid
2',4'-Difluoro-4-hydroxy-biphenyl-3-carboxylic aci
2',4'-Difluoro-4-hydroxy-biphenyl-3-carboxylic acid
2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid
2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylic acid
2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid
22494-42-4; C01691; Diflunisal
22494-42-4; D00130; Diflunisal (JAN/USP/INN); Dolobid (TN)
22494-42-4; Diflunisal; Prestwick_168
3-BIPHENYLCARBOXYLIC ACID, 2',4'-DIFLUORO-4-HYDROXY-
5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
5-(2,4-Difluorophenyl)salicylic acid
5-[2,4-DIFLUOROPHENYL]SALICYLIC ACID
Cahill May Roberts Brand of Diflunisal
CPD000058723; Diflunisal; SAM002554896
Merck Sharp & Dohme Brand of Diflunisal
[1,1'-Biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.90 | 6.81 | -48.33 | 1 | 3 | -1 | 60 | 249.192 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.11e-02 g/l | DrugBank-approved |
| Therapy | analgesic, antiinflammatory | SMDC Iconix |
| Indications | arthritis | KeyOrganics Bioactives |
| Patent Database Links | EP1231209; EP1493439; EP1520590; EP1627644; EP1661583; EP1674078; EP1676557; EP1679299; EP1698330; EP1710257; EP1767218; EP1767223; EP1832575; EP1872796; EP1889847; EP1905427; EP1920773; EP1932516; EP1938803; EP1988397; EP1990049; GB2321455; US2001006962 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : D-4156; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: D-4156; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 8450 | 0.39 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 9370 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3380 | 0.43 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 2700 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
