Basic information about inhibitors

IPAD-DB ID	C00180
Name	Chrysin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 0 O 4
Molecular Weight	254.24g/mol
IUPAC Name	5, 7-dihydroxy-2-phenylchromen-4-one
InChI	InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8, 16-17H
InChIKey	RTIXKCRFFJGDFG-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
PubChem CID	5281607
DrugBank Accession Number	-
CAS Registry Number	480-40-0

Biological activity data

Ki	-
EC50	-
IC50	23.73 ± 0.8 μM(Aβ1–42), 16.78 ± 0.9 μM(BACE1), 88.27 ± 5.2 μM(ACAE), 23.77± 0.9 μM(MAOB)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	IC50=20.38 ± 0.7μM(DPPH)
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source	From Morus macroura leaf
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	254.24
Hac(Computed by SwissADME)	19
Volume(Computed by ADMETlab 2.0)	256.396
Density(Computed by ADMETlab 2.0)	0.991
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.056
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.506
LogD(Computed by ADMETlab 2.0)	2.947

ADMET properties

logP(Computed by ADMETlab 2.0)	2.87
TPSA(Computed by SwissADME)	70.67 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	1

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.09 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55