| IPAD-DB ID | S00102 |
| Name | AP2238 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 6 H 2 5 N O 4 |
| Molecular Weight | 415.5 g/mol |
| IUPAC Name | 3-[4-[[benzyl(methyl)amino]methyl]phenyl]-6, 7-dimethoxychromen-2-one |
| InChI | InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H, 16-17H2, 1-3H3 |
| InChIKey | KXMCSAUVAHKCOR-UHFFFAOYSA-N |
| Canonical SMILES | CN(CC1=CC=CC=C1)CC2=CC=C(C=C2)C3=CC4=CC(=C(C=C4OC3=O)OC)OC |
| PubChem CID | 9844749 |
| 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 | Inhibit AChE |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 415.48 |
| Hac(Computed by SwissADME) | 31 |
| Volume(Computed by ADMETlab 2.0) | 441.183 |
| Density(Computed by ADMETlab 2.0) | 0.941 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 24 |
| Flexibility(Computed by ADMETlab 2.0) | 0.292 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.867 |
| LogD(Computed by ADMETlab 2.0) | 3.845 |
| logP(Computed by ADMETlab 2.0) | 4.098 |
| TPSA(Computed by SwissADME) | 51.91 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.41 |
| 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 |