Basic information about inhibitors

IPAD-DB ID	C00847
Name	Z-ligustilide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 4 O 2
Molecular Weight	190.24 g/mol
IUPAC Name	(3Z)-3-butylidene-4, 5-dihydro-2-benzofuran-1-one
InChI	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5, 7-8H, 2-4, 6H2, 1H3/b11-8-
InChIKey	IQVQXVFMNOFTMU-FLIBITNWSA-N
Canonical SMILES	CCCC=C1C2=C(C=CCC2)C(=O)O1
PubChem CID	5319022
DrugBank Accession Number	-
CAS Registry Number	4431-01-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	Protect against Aβ25-35-induced neurotoxicity in SH-SY5Y cells, prevent Aβ1-42-induced neurotoxicity in NGF-differentiated PC12 cells, attenuates Aβ25-35-induced apoptosis in SH-SY5Y cells, inhibit Aβ25-35-induced increase in intracellular accumulation of ROS, reverse the inhibition of PI3-K/Akt pathway caused by Aβ25-35
Research Models	In PC12 cells, in SH-SY5Y cells
Main Source	Umbelliferous plants
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	190.24
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	206.03
Density(Computed by ADMETlab 2.0)	0.923
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	0.182
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.482
LogD(Computed by ADMETlab 2.0)	4.032

ADMET properties

logP(Computed by ADMETlab 2.0)	4.046
TPSA(Computed by SwissADME)	26.3
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

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)	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)	-5.54

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)	1
Bioavailability Score(Computed by SwissADME)	0.55