| 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 | - |
| 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 |