Basic information about inhibitors

IPAD-DB ID	C01307
Name	Isorhamnetin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 2 O 7
Molecular Weight	316.26 g/mol
IUPAC Name	3, 5, 7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
InChI	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6, 17-19, 21H, 1H3
InChIKey	IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
PubChem CID	5281654
DrugBank Accession Number	DB16767
CAS Registry Number	480-19-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	26.9%（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	Ginkgo, sea buckthorn
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	316.26
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	300.063
Density(Computed by ADMETlab 2.0)	1.053
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.111
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.748
LogD(Computed by ADMETlab 2.0)	2.262

ADMET properties

logP(Computed by ADMETlab 2.0)	2.541
TPSA(Computed by SwissADME)	120.36
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.9

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