Basic information about inhibitors

IPAD-DB ID	D01419
Name	Tacrine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 4 N 2
Molecular Weight	198.26 g/mol
IUPAC Name	1,2,3,4-tetrahydroacridin-9-amine
InChI	InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
InChIKey	YLJREFDVOIBQDA-UHFFFAOYSA-N
Canonical SMILES	C1CCC2=NC3=CC=CC=C3C(=C2C1)N
PubChem CID	1935
DrugBank Accession Number	DB00382
CAS Registry Number	321-64-2

Biological activity data

Ki	0.024±0.0004 μM (AChE)
EC50
IC50	0.002±0.0001 μM (AChE), , 0.131±0.002 μM (BuChE)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects
Research Models	In silico and in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	198.26
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	216.546
Density(Computed by ADMETlab 2.0)	0.915
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.967
LogD(Computed by ADMETlab 2.0)	2.534

ADMET properties

logP(Computed by ADMETlab 2.0)	2.813
TPSA(Computed by SwissADME)	38.91
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.59

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)	1
Bioavailability Score(Computed by SwissADME)	0.55