Basic information about inhibitors

IPAD-DB ID	C00461
Name	β-asarone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 6 O 3
Molecular Weight	208.25 g/mol
IUPAC Name	1, 2, 4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
InChI	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H, 1-4H3/b6-5-
InChIKey	RKFAZBXYICVSKP-WAYWQWQTSA-N
Canonical SMILES	CC=CC1=CC(=C(C=C1OC)OC)OC
PubChem CID	5281758
DrugBank Accession Number	-
CAS Registry Number	5273-86-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	44.2 ± 1.8 %(α-glucosidase), 40.9 ± 0.1%(AChE)
Toxicity	-
ROS(reactive oxygen species)	-2.9 ± 1.0 %(the DPPH radical scavenging),
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	(1) The oxygen radical absorbance capacity (ORAC): 0.31 ± 0.11 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)	208.25
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	223.377
Density(Computed by ADMETlab 2.0)	0.932
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.571
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.281
LogD(Computed by ADMETlab 2.0)	3.051

ADMET properties

logP(Computed by ADMETlab 2.0)	2.849
TPSA(Computed by SwissADME)	27.69
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.44

Druglikeness

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