(S)-5-Amino-2-((S)-2-aminopropanamido)-5-oxopentanoic acid

Introduction

CAS No. :	39537-23-0	MDL No. :	MFCD00133046
Formula :	C8H15N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJCMDXDYPOUFDY-WHFBIAKZSA-N
M.W :	217.22	Pubchem ID :	123935
Synonyms :	Ala-Gln;L-Ala-L-Gln;Dipeptide Alanyl-Glutamine;Glutamax I;Dipeptiven;GlutaMAX;Dipeptamin;Alanylglutamine	Chemical Name :	(S)-5-Amino-2-((S)-2-aminopropanamido)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	50.96
TPSA :	135.51 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.14
Log Po/w (XLOGP3) :	-4.41
Log Po/w (WLOGP) :	-1.83
Log Po/w (MLOGP) :	-1.61
Log Po/w (SILICOS-IT) :	-1.53
Consensus Log Po/w :	-1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.05
Solubility :	24600.0 mg/ml ; 113.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.18
Solubility :	32800.0 mg/ml ; 151.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.21
Solubility :	355.0 mg/ml ; 1.63 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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