6000-44-8|Sodium 2-aminoacetate

Introduction

CAS No. :	6000-44-8	MDL No. :	MFCD00062543
Formula :	C2H4NNaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUWHFEHKUQVYLF-UHFFFAOYSA-M
M.W :	97.05	Pubchem ID :	4684308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	14.26
TPSA :	66.15 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.37
Log Po/w (XLOGP3) :	-3.21
Log Po/w (WLOGP) :	-2.3
Log Po/w (MLOGP) :	-3.58
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.65
Solubility :	4300.0 mg/ml ; 44.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.39
Solubility :	23900.0 mg/ml ; 246.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.83
Solubility :	659.0 mg/ml ; 6.79 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:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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