Basic information about inhibitors

IPAD-DB ID	C01309
Name	Syringetin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 4 O 8
Molecular Weight	346.3 g/mol
IUPAC Name	3, 5, 7-trihydroxy-2-(4-hydroxy-3, 5-dimethoxyphenyl)chromen-4-one
InChI	InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6, 18-20, 22H, 1-2H3
InChIKey	UZMAPBJVXOGOFT-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
PubChem CID	5281953
DrugBank Accession Number	-
CAS Registry Number	4423-37-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	28.3%（BACE1）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit BACE1, reduce oxidative stress through scavenging activity
Research Models	QSAR model, in vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	346.29
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	326.149
Density(Computed by ADMETlab 2.0)	1.061
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.817
LogD(Computed by ADMETlab 2.0)	2.095

ADMET properties

logP(Computed by ADMETlab 2.0)	2.463
TPSA(Computed by SwissADME)	129.59
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.11

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