Basic information about inhibitors

IPAD-DB ID	D01414
Name	Perphenazine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 6 C l N 3 O S
Molecular Weight	404.0 g/mol
IUPAC Name	2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
InChI	InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
InChIKey	RGCVKNLCSQQDEP-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
PubChem CID	4748
DrugBank Accession Number	DB00850
CAS Registry Number	58-39-9

Biological activity data

Ki
EC50
IC50	>40 μM (Aβ ), >200 μM (Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21 (DE3)
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	403.97
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	397.228
Density(Computed by ADMETlab 2.0)	1.015
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.273
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.533
LogD(Computed by ADMETlab 2.0)	3.711

ADMET properties

logP(Computed by ADMETlab 2.0)	4.26
TPSA(Computed by SwissADME)	55.25
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	6

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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.78

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