2-(Dimethylamino)-2-oxoacetic acid

Introduction

CAS No. :	32833-96-8	MDL No. :	MFCD01971023
Formula :	C4H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKFGLGXRUVEMNF-UHFFFAOYSA-N
M.W :	117.10	Pubchem ID :	2760995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.21
TPSA :	57.61 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	68.6 mg/ml ; 0.586 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	43.6 mg/ml ; 0.372 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.74
Solubility :	642.0 mg/ml ; 5.48 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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