Detailed Information for D00340

Basic information about inhibitors

IPAD-DB ID D00340
Name 2-(2-cresyl)-4H-1-3-2-benzodioxaphosphorin-2-oxide
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 4 H 1 3 O 4 P
Molecular Weight 276.22
IUPAC Name 2-(2-methylphenoxy)-4H-1,3,2lambda5-benzodioxaphosphinine 2-oxide
InChI InChI=1S/C14H13O4P/c1-11-6-2-4-8-13(11)17-19(15)16-10-12-7-3-5-9-14(12)18-19/h2-9H,10H2,1H3
InChIKey LKQSEFCGKYFESN-UHFFFAOYSA-N
Canonical SMILES CC1=CC=CC=C1OP2(=O)OCC3=CC=CC=C3O2
PubChem CID 104993
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) 276.22
Hac(Computed by SwissADME) 19
Volume(Computed by ADMETlab 2.0) 264.2
Density(Computed by ADMETlab 2.0) 1.045
nRing(Computed by ADMETlab 2.0) 3
MaxRing(Computed by ADMETlab 2.0) 3
nHet(Computed by ADMETlab 2.0) 5
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 18
Flexibility(Computed by ADMETlab 2.0) 0.111
Stero Centers(Computed by ADMETlab 2.0) 1
LogS(Computed by ADMETlab 2.0) -4.238
LogD(Computed by ADMETlab 2.0) 3.411

ADMET properties

logP(Computed by ADMETlab 2.0) 3.8
TPSA(Computed by SwissADME) 54.57
Hbond Acceptor(Computed by SwissADME) 4
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 2

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) Yes
P-gp Substrate(Computed by SwissADME) Yes
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) -5.79

Druglikeness

Lipinski(Computed by SwissADME) 0
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) 0.55