Detailed Information for C00454

Basic information about inhibitors

IPAD-DB ID C00454
Name Unnamed natural compound 5a
Category Natural compounds
2D Structure
3D Structure
Molecular Formula -
Molecular Weight -
IUPAC Name -
InChI -
InChIKey -
Canonical SMILES -
PubChem CID -
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition 48.3 ± 2.6 %(α-glucosidase), 46.5 ± 0.9 %(AChE)
Toxicity -
ROS(reactive oxygen species) 0.4 ± 0.4 %(the DPPH radical scavenging),
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects (1) The oxygen radical absorbance capacity (ORAC): 0.05 ± 0.04 µM TE/µM ,
Research Models In Vitro
Main Source From the Rhizome of Acorus tatarinowii Schott
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

Lipinski(Computed by SwissADME)
Ghose(Computed by SwissADME)
Veber(Computed by SwissADME)
Egan(Computed by SwissADME)
Muegge(Computed by SwissADME)
Bioavailability Score(Computed by SwissADME)