Basic information about inhibitors

IPAD-DB ID	S01281
Name	1-(2-(6-fluoro-1, 2, 3, 4-tetrahydro-9H-carbazole-9-yl)ethyl)piperidin-1-ium chloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 6 C l F N 2
Molecular Weight	C19H26ClFN2
IUPAC Name	6-fluoro-9-(2-piperidin-1-ium-1-ylethyl)-1, 2, 3, 4-tetrahydrocarbazole;chloride
InChI	InChI=1S/C19H25FN2.ClH/c20-15-8-9-19-17(14-15)16-6-2-3-7-18(16)22(19)13-12-21-10-4-1-5-11-21;/h8-9, 14H, 1-7, 10-13H2;1H
InChIKey	FIICTLJDZIEPFS-UHFFFAOYSA-N
Canonical SMILES	C1CC[NH+](CC1)CCN2C3=C(CCCC3)C4=C2C=CC(=C4)F.[Cl-]
PubChem CID	137554851
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.11±0.01 μM(BChE)
Inhibition	18.8±0.1%(BACE1, 50 μM)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit BChE and BACE1, show neuroprotective effect at 10μM against H2O2-induced cell death in PC12 neurons, improve spatial and recognition memory
Research Models	Kinetic study, in Wistar rats, in PC12 cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	336.87
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	320.47
Density(Computed by ADMETlab 2.0)	0.937
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.143
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.766
LogD(Computed by ADMETlab 2.0)	3.85

ADMET properties

logP(Computed by ADMETlab 2.0)	4.782
TPSA(Computed by SwissADME)	9.37
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.84

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