Basic information about inhibitors

IPAD-DB ID	D00020
Name	Donepezil
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 9 N O 3
Molecular Weight	379.5 g/mol
IUPAC Name	2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
InChI	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
InChIKey	ADEBPBSSDYVVLD-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
PubChem CID	3152
DrugBank Accession Number	DB00843
CAS Registry Number	120014-06-4

Biological activity data

Ki	-
EC50	-
IC50	3.96 ± 0.13 mg/mL (TChE ), 8.87 ± 0.43 mg/mL (BChE)
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 simulation
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	379.49
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	408.346
Density(Computed by ADMETlab 2.0)	0.929
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.261
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-4.307
LogD(Computed by ADMETlab 2.0)	3.631

ADMET properties

logP(Computed by ADMETlab 2.0)	4.191
TPSA(Computed by SwissADME)	38.77
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
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)	-5.58

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