Basic information about inhibitors

IPAD-DB ID	S01245
Name	Propentofylline
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 2 2 N 4 O 3
Molecular Weight	306.36g/mol
IUPAC Name	3-methyl-1-(5-oxohexyl)-7-propylpurine-2, 6-dione
InChI	InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H, 4-9H2, 1-3H3
InChIKey	RBQOQRRFDPXAGN-UHFFFAOYSA-N
Canonical SMILES	CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
PubChem CID	4938
DrugBank Accession Number	DB06479
CAS Registry Number	55242-55-2

Biological activity data

Ki	-
EC50
IC50
Inhibition	66.2±3.9%(Aβ)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Reduce secreted Aβ level, increase non-amyloidogenic α-secretase cleavage of APP, decrease the amyloidogenic pathway by decreasing β- and/or γ-secretase activity
Research Models	In SH-SY5Y cells
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	306.36
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	308.059
Density(Computed by ADMETlab 2.0)	0.994
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.538
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.935
LogD(Computed by ADMETlab 2.0)	1.109

ADMET properties

logP(Computed by ADMETlab 2.0)	0.978
TPSA(Computed by SwissADME)	78.89
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
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)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.37

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