| IPAD-DB ID | D00045 |
| Name | Flurbiprofen |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 3 F O 2 |
| Molecular Weight | 244.26 g/mol |
| IUPAC Name | 2-(3-fluoro-4-phenylphenyl)propanoic acid |
| InChI | InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) |
| InChIKey | SYTBZMRGLBWNTM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O |
| PubChem CID | 3394 |
| DrugBank Accession Number | DB00712 |
| CAS Registry Number | 5104-49-4 |
| Ki | - |
| EC50 | - |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 244.26 |
| Hac(Computed by SwissADME) | 18 |
| Volume(Computed by ADMETlab 2.0) | 256.076 |
| Density(Computed by ADMETlab 2.0) | 0.953 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 2 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0.231 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -4.058 |
| LogD(Computed by ADMETlab 2.0) | 3.441 |
| logP(Computed by ADMETlab 2.0) | 3.789 |
| TPSA(Computed by SwissADME) | 37.3 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.84 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.85 |