| IPAD-DB ID | D00996 |
| Name | 6-(2-fluoroethoxy)-2-(2-(4-methylaminophenil)ethenyl)benzoxazole |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 8 H 1 7 F N 2 O 2 |
| Molecular Weight | 312.3 |
| IUPAC Name | 4-[(E)-2-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline |
| InChI | InChI=1S/C18H17FN2O2/c1-20-14-5-2-13(3-6-14)4-9-18-21-16-8-7-15(22-11-10-19)12-17(16)23-18/h2-9,12,20H,10-11H2,1H3/b9-4+ |
| InChIKey | FJCPWUDGNYOGQR-RUDMXATFSA-N |
| Canonical SMILES | CNC1=CC=C(C=C1)C=CC2=NC3=C(O2)C=C(C=C3)OCCF |
| PubChem CID | 10244995 |
| 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 | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 312.34 |
| Hac(Computed by SwissADME) | 23 |
| Volume(Computed by ADMETlab 2.0) | 318.765 |
| Density(Computed by ADMETlab 2.0) | 0.979 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 17 |
| Flexibility(Computed by ADMETlab 2.0) | 0.353 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.928 |
| LogD(Computed by ADMETlab 2.0) | 3.583 |
| logP(Computed by ADMETlab 2.0) | 4.201 |
| TPSA(Computed by SwissADME) | 47.29 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| 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) | -5.1 |
| 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 |