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 |