Basic information about inhibitors

IPAD-DB ID	C00587
Name	Theobromine
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	3, 7-dimethylpurine-2, 6-dione
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H, 1-2H3, (H, 9, 12, 13)
InChIKey	YAPQBXQYLJRXSA-UHFFFAOYSA-N
Canonical SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	83-67-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	83.9±7.7%（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
Main Source	Cacao beans
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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)	-2.504
LogD(Computed by ADMETlab 2.0)	-0.239

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.623
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)	-7.95

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