IPAD-DB ID | D00444 |
Name | 2,4,3',5'-tetramethoxystilbene |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 8 H 2 0 O 4 |
Molecular Weight | 300.3 |
IUPAC Name | 1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene |
InChI | InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ |
InChIKey | JDBCWSHYEQUBLW-AATRIKPKSA-N |
Canonical SMILES | COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC |
PubChem CID | 5354004 |
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) | 300.35 |
Hac(Computed by SwissADME) | 22 |
Volume(Computed by ADMETlab 2.0) | 319.477 |
Density(Computed by ADMETlab 2.0) | 0.939 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 13 |
Flexibility(Computed by ADMETlab 2.0) | 0.462 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -5.039 |
LogD(Computed by ADMETlab 2.0) | 3.912 |
logP(Computed by ADMETlab 2.0) | 4.307 |
TPSA(Computed by SwissADME) | 36.92 |
Hbond Acceptor(Computed by SwissADME) | 4 |
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) | 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) | -5.24 |
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 |