| IPAD-DB ID | D00513 |
| Name | 1-(3',4'-dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 1 C l 2 F O 2 |
| Molecular Weight | 325.2 |
| IUPAC Name | 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21) |
| InChIKey | LIYLTQQDABRNRX-UHFFFAOYSA-N |
| Canonical SMILES | C1CC1(C2=CC(=C(C=C2)C3=CC(=C(C=C3)Cl)Cl)F)C(=O)O |
| PubChem CID | 9996409 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 325.16 |
| Hac(Computed by SwissADME) | 21 |
| Volume(Computed by ADMETlab 2.0) | 295.238 |
| Density(Computed by ADMETlab 2.0) | 1.097 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 16 |
| Flexibility(Computed by ADMETlab 2.0) | 0.188 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.034 |
| LogD(Computed by ADMETlab 2.0) | 3.895 |
| logP(Computed by ADMETlab 2.0) | 4.812 |
| 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) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.94 |
| Lipinski(Computed by SwissADME) | 1 |
| 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 |