IPAD-DB ID | D00342 |
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 | - |
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) | 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 |
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 |
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 |
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 |