Basic information about inhibitors

IPAD-DB ID	D01388
Name	PNU282987
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 7 C l N 2 O
Molecular Weight	264.75 g/mol
IUPAC Name	N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide
InChI	InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
InChIKey	WECKJONDRAUFDD-ZDUSSCGKSA-N
Canonical SMILES	C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl
PubChem CID	9795278
DrugBank Accession Number	-
CAS Registry Number	711085-63-1

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Enhance astrocytes to inhibit Aβ aggregation, inhibit Aβ aggregation via the PI3K/Akt signaling pathway
Research Models	In astrocytes
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	264.75
Hac(Computed by SwissADME)	18
Volume(Computed by ADMETlab 2.0)	260.48
Density(Computed by ADMETlab 2.0)	1.014
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0.188
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.825
LogD(Computed by ADMETlab 2.0)	2.321

ADMET properties

logP(Computed by ADMETlab 2.0)	2.544
TPSA(Computed by SwissADME)	32.34
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
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)	-6.18

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