Basic information about inhibitors

IPAD-DB ID	C01245
Name	Theophylline
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 7 H 8 N 4 O 2
Molecular Weight	180.16 g/mol
IUPAC Name	1, 3-dimethyl-7H-purine-2, 6-dione
InChI	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H, 1-2H3, (H, 8, 9)
InChIKey	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Canonical SMILES	CN1C2=C(C(=O)N(C1=O)C)NC=N2
PubChem CID	2153
DrugBank Accession Number	DB00277
CAS Registry Number	58-55-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	Reduced secreted Aβ level to 80.2% ± 7.6%
Toxicity	-
ROS(reactive oxygen species)	Reduced to 54.5% ± 4.8%
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-Secretase
Effects	(1) Decreased amyloid-β (Aβ) level by shifting the amyloid precursor protein (APP) processing from the Aβ-producing amyloidogenic to the non-amyloidogenic pathway, (2)increase Non-Amyloidogenic α-secretase cleavage of APP,
Research Models	Neuroblastoma cells
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	180.16
Hac(Computed by SwissADME)	13
Volume(Computed by ADMETlab 2.0)	163.537
Density(Computed by ADMETlab 2.0)	1.101
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.815
LogD(Computed by ADMETlab 2.0)	0.276

ADMET properties

logP(Computed by ADMETlab 2.0)	0.153
TPSA(Computed by SwissADME)	72.68
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

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)	-7.41

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55