Basic information about inhibitors

IPAD-DB ID	S00159
Name	4-[4-(Benzhydryloxy)piperidino]butyl-4-(tert-butyl)benzoate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 3 H 4 1 N O 3
Molecular Weight	499.7 g/mol
IUPAC Name	4-(4-benzhydryloxypiperidin-1-yl)butyl 4-tert-butylbenzoate
InChI	InChI=1S/C33H41NO3/c1-33(2, 3)29-18-16-28(17-19-29)32(35)36-25-11-10-22-34-23-20-30(21-24-34)37-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9, 12-19, 30-31H, 10-11, 20-25H2, 1-3H3
InChIKey	OZFZSZURBQGDFI-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)C(=O)OCCCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
PubChem CID	10300579
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	2.41±0.2 μM(AChE), 78.92±5.44 μM(BChE), 20.02±1.84 μM(Aβ1-42 aggregation),
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Have dual inhibitory potency of AChE and Aβ1–42 peptide aggregation, show good neuroprotective effect
Research Models	Docking study, in IMR-32 cell
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	499.68
Hac(Computed by SwissADME)	37
Volume(Computed by ADMETlab 2.0)	556.101
Density(Computed by ADMETlab 2.0)	0.898
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)	25
Flexibility(Computed by ADMETlab 2.0)	0.48
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.929
LogD(Computed by ADMETlab 2.0)	5.07

ADMET properties

logP(Computed by ADMETlab 2.0)	6.952
TPSA(Computed by SwissADME)	38.77
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	12

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-3.82

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55