Basic information about inhibitors

IPAD-DB ID	S01227
Name	6-chlorotacrine(Cl-THA)
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 3 C l N 2
Molecular Weight	232.71 g/mol
IUPAC Name	6-chloro-1, 2, 3, 4-tetrahydroacridin-9-amine
InChI	InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H, 1-4H2, (H2, 15, 16)
InChIKey	GQZMDBQRGRRPMS-UHFFFAOYSA-N
Canonical SMILES	C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)N
PubChem CID	10399068
DrugBank Accession Number	-
CAS Registry Number	5778-84-7

Biological activity data

Ki	-
EC50
IC50	14.5 ± 0.9 nM(hAChE), 505 ± 28 nM(hBChE)
Inhibition	<10 %(Aβ42 aggregation % inhibition@10 μM)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects
Research Models	Escherichia coli cells, molecular dynamics simulations, APP/presenilin 1(PS1) mice
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	232.71
Hac(Computed by SwissADME)	16
Volume(Computed by ADMETlab 2.0)	231.757
Density(Computed by ADMETlab 2.0)	1.001
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	3
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)	-3.174
LogD(Computed by ADMETlab 2.0)	3.13

ADMET properties

logP(Computed by ADMETlab 2.0)	3.69
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)	Yes
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)	-5.35

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