(S)-2-Aminosuccinic acid, sodium salt

Introduction

CAS No. :	3792-50-5	MDL No. :
Formula :	C4H7NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	156.09	Pubchem ID :	-
Synonyms :	Sodium L-aspartate	Chemical Name :	(S)-2-Aminosuccinic acid, sodium salt

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.59
TPSA :	100.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-10.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.17
Log Po/w (XLOGP3) :	-3.89
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-3.59
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	-4.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.84
Solubility :	10800.0 mg/ml ; 69.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.37
Solubility :	36800.0 mg/ml ; 236.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.31
Solubility :	3200.0 mg/ml ; 20.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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