IPAD-DB ID | D00555 |
Name | 2,4,6-tribromophenol |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 6 H 3 B r 3 O |
Molecular Weight | 330.80 |
IUPAC Name | 2,4,6-tribromophenol |
InChI | InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H |
InChIKey | BSWWXRFVMJHFBN-UHFFFAOYSA-N |
Canonical SMILES | C1=C(C=C(C(=C1Br)O)Br)Br |
PubChem CID | 1483 |
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) | 330.8 |
Hac(Computed by SwissADME) | 10 |
Volume(Computed by ADMETlab 2.0) | 162.508 |
Density(Computed by ADMETlab 2.0) | 2.017 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 6 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.884 |
LogD(Computed by ADMETlab 2.0) | 2.462 |
logP(Computed by ADMETlab 2.0) | 3.806 |
TPSA(Computed by SwissADME) | 20.23 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 0 |
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) | 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) | -5.39 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |