IPAD-DB ID | D00403 |
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 | Acetylcholinesterase (AChE) |
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 |