Basic information about inhibitors

IPAD-DB ID	D01357
Name	Escitalopram
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 1 F N 2 O
Molecular Weight	324.4 g/mol
IUPAC Name	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
InChI	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey	WSEQXVZVJXJVFP-FQEVSTJZSA-N
Canonical SMILES	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
PubChem CID	146570
DrugBank Accession Number	DB01175
CAS Registry Number	128196-01-0

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42
Effects	Reduce Aβ40 and Aβ42 in ISF treated mice, increase α-secretase activity
Research Models	In APP/PS1 and C3H/ B6 mice
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	324.39
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	344.566
Density(Computed by ADMETlab 2.0)	0.941
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.294
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-4.826
LogD(Computed by ADMETlab 2.0)	2.937

ADMET properties

logP(Computed by ADMETlab 2.0)	3.209
TPSA(Computed by SwissADME)	36.26
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	5

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)	No
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)	-5.99

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