IPAD-DB ID | D00926 |
Name | 4'-methoxy-3',5,7-trihydroxyisoflavone |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 6 H 1 2 O 6 |
Molecular Weight | 300.26 |
IUPAC Name | 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
InChI | InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3 |
InChIKey | FPIOBTBNRZPWJW-UHFFFAOYSA-N |
Canonical SMILES | COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O |
PubChem CID | 5281803 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Acetylcholinesterase (AChE) |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 300.26 |
Hac(Computed by SwissADME) | 22 |
Volume(Computed by ADMETlab 2.0) | 291.273 |
Density(Computed by ADMETlab 2.0) | 1.03 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 18 |
Flexibility(Computed by ADMETlab 2.0) | 0.111 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.574 |
LogD(Computed by ADMETlab 2.0) | 2.579 |
logP(Computed by ADMETlab 2.0) | 2.435 |
TPSA(Computed by SwissADME) | 100.13 |
Hbond Acceptor(Computed by SwissADME) | 6 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 2 |
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) | No |
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) | -5.93 |
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 |