Basic information about inhibitors

IPAD-DB ID	C00721
Name	Ligustilide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 3 2 O 1 2
Molecular Weight	524.5g/mol
IUPAC Name	methyl (4S, 5E, 6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
InChI	InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7, 12, 16, 18, 20-22, 24-27, 29-31H, 8-11H2, 1-2H3/b15-3+/t16-, 18+, 20+, 21-, 22+, 24-, 25-/m0/s1
InChIKey	GMQXOLRKJQWPNB-MVVLSVRYSA-N
Canonical SMILES	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O
PubChem CID	14136859
DrugBank Accession Number	-
CAS Registry Number	35897-92-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Improve memory deficiency of APP/PS1 mice, reduce APP and the Aβ1-42 level in the brain of APP/PS1 transgenic mice, increase the resistance to oxidative stress in the brain of APP/PS1 transgenic mice
Research Models	In APP/PS1 mice, in vitro
Main Source	Umbelliferae plants
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	524.51
Hac(Computed by SwissADME)	37
Volume(Computed by ADMETlab 2.0)	502.314
Density(Computed by ADMETlab 2.0)	1.044
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.524
Stero Centers(Computed by ADMETlab 2.0)	7
LogS(Computed by ADMETlab 2.0)	-1.671
LogD(Computed by ADMETlab 2.0)	1.344

ADMET properties

logP(Computed by ADMETlab 2.0)	0.645
TPSA(Computed by SwissADME)	181.44
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	11

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-9.56

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.11