| IPAD-DB ID | D00317 |
| Name | 2-(2-(2-dimethylaminothiazol-5-yl)ethenyl)-6-(2-(fluoro)ethoxy)benzoxazole |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 6 F N 3 O 2 S |
| Molecular Weight | 333.4 |
| IUPAC Name | 5-[2-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine |
| InChI | InChI=1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3 |
| InChIKey | GSZMUPHKOPBPPS-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C1=NC=C(S1)C=CC2=NC3=C(O2)C=C(C=C3)OCCF |
| PubChem CID | 73224197 |
| 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) | 333.38 |
| Hac(Computed by SwissADME) | 23 |
| Volume(Computed by ADMETlab 2.0) | 316.315 |
| Density(Computed by ADMETlab 2.0) | 1.053 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 16 |
| Flexibility(Computed by ADMETlab 2.0) | 0.375 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.065 |
| LogD(Computed by ADMETlab 2.0) | 3.326 |
| logP(Computed by ADMETlab 2.0) | 4.02 |
| TPSA(Computed by SwissADME) | 79.63 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| 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) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.56 |
| 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 |