| IPAD-DB ID | D00401 |
| Name | 2,2',4,4'-tetrabromodiphenyl ether |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 6 B r 4 O |
| Molecular Weight | 485.79 |
| IUPAC Name | 2,4-dibromo-1-(2,4-dibromophenoxy)benzene |
| InChI | InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H |
| InChIKey | XYBSIYMGXVUVGY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br |
| PubChem CID | 95170 |
| 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) | 485.79 |
| Hac(Computed by SwissADME) | 17 |
| Volume(Computed by ADMETlab 2.0) | 269.101 |
| Density(Computed by ADMETlab 2.0) | 1.79 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| 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) | 12 |
| Flexibility(Computed by ADMETlab 2.0) | 0.167 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -7.443 |
| LogD(Computed by ADMETlab 2.0) | 2.991 |
| logP(Computed by ADMETlab 2.0) | 6.088 |
| TPSA(Computed by SwissADME) | 9.23 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| 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) | -4.9 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |