2-(Trimethylammonio)acetate

Introduction

CAS No. :	107-43-7	MDL No. :
Formula :	C5H11NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)3NCH2COO	InChI Key :	KWIUHFFTVRNATP-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	247
Synonyms :	Trimethylglycine;carboxy-N,N,N-trimethylmethanaminium;Abromine;N,N,N-Trimethylglycine;oxyneurine;lycine;glycine betaine	Chemical Name :	2-(Trimethylammonio)acetate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.35
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.19
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	-1.56
Log Po/w (MLOGP) :	-3.67
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	52.0 mg/ml ; 0.444 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	64.5 mg/ml ; 0.551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	17.6 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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