2-(Dimethylamino)acetic acid

Introduction

CAS No. :	1118-68-9	MDL No. :	MFCD00004283
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	HN(CH3)2CH2COO	InChI Key :	FFDGPVCHZBVARC-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	673
Synonyms :	Dimethylglycine;DMG;N,N-Dimethylglycine	Chemical Name :	2-(Dimethylamino)acetic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.01
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-2.91
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.49
Solubility :	3160.0 mg/ml ; 30.6 mol/l
Class :	Highly soluble
Log S (Ali) :	2.62
Solubility :	42700.0 mg/ml ; 414.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.3
Solubility :	208.0 mg/ml ; 2.01 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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