Detailed Information for D00208

Basic information about inhibitors

IPAD-DB ID D00208
Name 1,4-bis(2-(3,5-dichloropyridyloxy))benzene
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 6 H 8 C l 4 N 2 O 2
Molecular Weight 402.1
IUPAC Name 3,5-dichloro-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]pyridine
InChI InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H
InChIKey BAFKRPOFIYPKBQ-UHFFFAOYSA-N
Canonical SMILES C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl
PubChem CID 5382
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects -
Research Models -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 402.06
Hac(Computed by SwissADME) 24
Volume(Computed by ADMETlab 2.0) 336.313
Density(Computed by ADMETlab 2.0) 1.189
nRing(Computed by ADMETlab 2.0) 3
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 8
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 18
Flexibility(Computed by ADMETlab 2.0) 0.222
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -6.58
LogD(Computed by ADMETlab 2.0) 3.621

ADMET properties

logP(Computed by ADMETlab 2.0) 5.788
TPSA(Computed by SwissADME) 44.24
Hbond Acceptor(Computed by SwissADME) 4
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 4

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
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) -4.48

Druglikeness

Lipinski(Computed by SwissADME) 1
Ghose(Computed by SwissADME) 1
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 1
Bioavailability Score(Computed by SwissADME) 0.55