(S)-2,5-Diamino-5-oxopentanoic acid

Introduction

CAS No. :	56-85-9	MDL No. :	MFCD00008044
Formula :	C5H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDXPYRJPNDTMRX-VKHMYHEASA-N
M.W :	146.14	Pubchem ID :	5961
Synonyms :	NSC 27421;(S)-2,5-Diamino-5-Oxopentanoic Acid;Glavamin;Glumin;Glutamine;(+)-Glutamine;L-Gln;L-Glutamic acid 5-amide	Chemical Name :	(S)-2,5-Diamino-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.54
TPSA :	106.41 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) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-3.15
Log Po/w (WLOGP) :	-1.34
Log Po/w (MLOGP) :	-3.58
Log Po/w (SILICOS-IT) :	-1.42
Consensus Log Po/w :	-1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.5
Solubility :	4650.0 mg/ml ; 31.8 mol/l
Class :	Highly soluble
Log S (Ali) :	1.48
Solubility :	4440.0 mg/ml ; 30.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.68
Solubility :	698.0 mg/ml ; 4.78 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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