Basic information about inhibitors

IPAD-DB ID	C01288
Name	Peonidin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 3 O 6 +
Molecular Weight	301.27g/mol
IUPAC Name	2-(4-hydroxy-3-methoxyphenyl)chromenylium-3, 5, 7-triol
InChI	InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H, 1H3, (H3-, 17, 18, 19, 20)/p+1
InChIKey	XFDQJKDGGOEYPI-UHFFFAOYSA-O
Canonical SMILES	COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	134-01-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
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 fruit
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	301.27
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	292.591
Density(Computed by ADMETlab 2.0)	1.029
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.118
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.498
LogD(Computed by ADMETlab 2.0)	3.009

ADMET properties

logP(Computed by ADMETlab 2.0)	3.21
TPSA(Computed by SwissADME)	103.29 Ų
Hbond Acceptor(Computed by SwissADME)	6
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)	Yes
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)	-6.53 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