Basic information about inhibitors

IPAD-DB ID	C01056
Name	Glycine Betaine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 H 1 1 N O 2
Molecular Weight	117.15g/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	-
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	S-Shaped Aβ42
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

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)	-1.56
TPSA(Computed by SwissADME)	40.13 Ų
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

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)	-8.88 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 4 violations: MW<160, WLOGP<-0.4, MR<40, #atoms<20
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 1 violation: MW<200
Bioavailability Score(Computed by SwissADME)	0.55