Basic information about inhibitors

IPAD-DB ID	D00078
Name	Paroxetine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 0 F N O 3
Molecular Weight	329.4 g/mol
IUPAC Name	(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
InChI	InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKey	AHOUBRCZNHFOSL-YOEHRIQHSA-N
Canonical SMILES	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
PubChem CID	43815
DrugBank Accession Number	DB00715
CAS Registry Number	61869-08-7

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Reduced Aβ (1-42) levels
Research Models	In SH-SY5Y cell, in TgCRND8 mice
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	329.37
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	330.571
Density(Computed by ADMETlab 2.0)	0.996
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.182
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-4.234
LogD(Computed by ADMETlab 2.0)	3.115

ADMET properties

logP(Computed by ADMETlab 2.0)	3.723
TPSA(Computed by SwissADME)	39.72
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

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)	No
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)	-5.82

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