Basic information about inhibitors

IPAD-DB ID	C01248
Name	Betaine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 H 1 1 N O 2
Molecular Weight	117.15 g/mol
IUPAC Name	2-(trimethylazaniumyl)acetate
InChI	InChI=1S/C5H11NO2/c1-6(2, 3)4-5(7)8/h4H2, 1-3H3
InChIKey	KWIUHFFTVRNATP-UHFFFAOYSA-N
Canonical SMILES	C[N+](C)(C)CC(=O)[O-]
PubChem CID	247
DrugBank Accession Number	DB06756
CAS Registry Number	107-43-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-secretase
Effects	(1) Betaine reduced Aβ levels by altering APP processing in N2a cells stably expressing Swedish mutant of APP, (2)Betaine increased α-secretase activity, but decreased β-secretase activity,
Research Models	N2a cells,
Main Source	From vegetables and marine products
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	117.15
Hac(Computed by SwissADME)	8
Volume(Computed by ADMETlab 2.0)	120.977
Density(Computed by ADMETlab 2.0)	0.968
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	1
Flexibility(Computed by ADMETlab 2.0)	2
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	0.086
LogD(Computed by ADMETlab 2.0)	-2.158

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.995
TPSA(Computed by SwissADME)	40.13
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	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)	-7.11

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55