| IPAD-DB ID | S00121 |
| Name | 3-p-toluoyl-2-[4'-(3-diethylaminopropoxy)-phenyl]-benzofuran |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 9 H 3 1 N O 3 |
| Molecular Weight | 441.6g/mol |
| IUPAC Name | [2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-(4-methylphenyl)methanone |
| InChI | InChI=1S/C29H31NO3/c1-4-30(5-2)19-8-20-32-24-17-15-23(16-18-24)29-27(25-9-6-7-10-26(25)33-29)28(31)22-13-11-21(3)12-14-22/h6-7, 9-18H, 4-5, 8, 19-20H2, 1-3H3 |
| InChIKey | ZHMCVCIURRJGLE-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)CCCOC1=CC=C(C=C1)C2=C(C3=CC=CC=C3O2)C(=O)C4=CC=C(C=C4)C |
| PubChem CID | 10367765 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | Aβ |
| Effects | Inhibit Aβ aggregation |
| Research Models | In vitro |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 441.56 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 484.281 |
| Density(Computed by ADMETlab 2.0) | 0.911 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 23 |
| Flexibility(Computed by ADMETlab 2.0) | 0.435 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -6.426 |
| LogD(Computed by ADMETlab 2.0) | 4.717 |
| logP(Computed by ADMETlab 2.0) | 6.203 |
| TPSA(Computed by SwissADME) | 42.68 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 10 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.17 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |