Sodium (S)-2-amino-4-carboxybutanoate

Introduction

CAS No. :	142-47-2	MDL No. :	MFCD00013074
Formula :	C5H8NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	169.11	Pubchem ID :	-
Synonyms :	Monosodium glutamate;MSG;Sodium glutamate	Chemical Name :	Sodium (S)-2-amino-4-carboxybutanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.46
TPSA :	103.45 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) :	-9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.98
Log Po/w (XLOGP3) :	-3.69
Log Po/w (WLOGP) :	-2.07
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-3.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.7
Solubility :	8480.0 mg/ml ; 50.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.11
Solubility :	21600.0 mg/ml ; 127.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.89
Solubility :	1320.0 mg/ml ; 7.83 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine