Basic information about inhibitors

IPAD-DB ID	C00417
Name	Cyanidin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 1 O 6 +
Molecular Weight	287.24g/mol
IUPAC Name	2-(3, 4-dihydroxyphenyl)chromenylium-3, 5, 7-triol
InChI	InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H, (H4-, 16, 17, 18, 19, 20)/p+1
InChIKey	VEVZSMAEJFVWIL-UHFFFAOYSA-O
Canonical SMILES	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O
PubChem CID	128861
DrugBank Accession Number	-
CAS Registry Number	13306-05-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
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)	287.24
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	275.295
Density(Computed by ADMETlab 2.0)	1.043
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)	0.059
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.432
LogD(Computed by ADMETlab 2.0)	2.83

ADMET properties

logP(Computed by ADMETlab 2.0)	2.91
TPSA(Computed by SwissADME)	114.29 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	1

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)	-7.51 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