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

Introduction

CAS No. :	3081-61-6	MDL No. :
Formula :	C7H14N2O3	Boiling Point :	-
Linear Structure Formula :	C2H5NHC(O)C2H4CH(NH2)CO2H	InChI Key :	DATAGRPVKZEWHA-YFKPBYRVSA-N
M.W :	174.20	Pubchem ID :	439378
Synonyms :	L-Glutamic Acid γ-ethyl amide;Nγ-Ethyl-L-glutamine;Theanine;NSC 21308;5-N-ethyl-Glutamine;γ-ethylamino-L-Glutamic Acid	Chemical Name :	(S)-2-Amino-5-(ethylamino)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.24
TPSA :	92.42 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-3.57
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-2.85
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.73
Solubility :	9250.0 mg/ml ; 53.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.21
Solubility :	28400.0 mg/ml ; 163.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	50.0 mg/ml ; 0.287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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