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

Introduction

CAS No. :	13115-71-4	MDL No. :	MFCD00077124
Formula :	C7H13N3O4	Boiling Point :	-
Linear Structure Formula :	NH2CH2CONHCH(CH2CH2CONH2)COOH	InChI Key :	PNMUAGGSDZXTHX-BYPYZUCNSA-N
M.W :	203.20	Pubchem ID :	123913
Synonyms :	Glycyl-L-glutamine	Chemical Name :	(S)-5-Amino-2-(2-aminoacetamido)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.15
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) :	-10.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-4.59
Log Po/w (WLOGP) :	-2.22
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.74
Consensus Log Po/w :	-2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.25
Solubility :	36500.0 mg/ml ; 179.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.37
Solubility :	47200.0 mg/ml ; 232.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.25
Solubility :	358.0 mg/ml ; 1.76 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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