Basic information about inhibitors

IPAD-DB ID	S01232
Name	Pentoxifylline
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 8 N 4 O 3
Molecular Weight	278.31g/mol
IUPAC Name	3, 7-dimethyl-1-(5-oxohexyl)purine-2, 6-dione
InChI	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H, 4-7H2, 1-3H3
InChIKey	BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
PubChem CID	4740
DrugBank Accession Number	DB00806
CAS Registry Number	6493-05-06 00:00:00

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
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	278.31
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	273.467
Density(Computed by ADMETlab 2.0)	1.017
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)	0.385
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.715
LogD(Computed by ADMETlab 2.0)	0.279

ADMET properties

logP(Computed by ADMETlab 2.0)	0.328
TPSA(Computed by SwissADME)	78.89
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)	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)	-7.79

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