Basic information about inhibitors

IPAD-DB ID	C00547
Name	Cilostazol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 7 N 5 O 2
Molecular Weight	369.5g/mol
IUPAC Name	6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3, 4-dihydro-1H-quinolin-2-one
InChI	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11, 14, 16H, 1-9, 12-13H2, (H, 21, 26)
InChIKey	RRGUKTPIGVIEKM-UHFFFAOYSA-N
Canonical SMILES	C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
PubChem CID	2754
DrugBank Accession Number	-
CAS Registry Number	73963-72-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) Cilostazol exhibits protective effects on the neurovasculature system and modulates VSMC function. This could promote IPAD pathway function and reduce Aβ deposition in the brain, thereby suppressing cognitive decline in CAA mice models,
Research Models	CAA mice models
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	369.46
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	376.996
Density(Computed by ADMETlab 2.0)	0.979
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.304
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.451
LogD(Computed by ADMETlab 2.0)	3.122

ADMET properties

logP(Computed by ADMETlab 2.0)	3.46
TPSA(Computed by SwissADME)	81.93 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	7

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.35 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55