(S)-2,4-Diamino-4-oxobutanoic acid hydrate

Introduction

CAS No. :	5794-13-8	MDL No. :	MFCD00151038
Formula :	C4H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBMGJIZCEWRQES-DKWTVANSSA-N
M.W :	150.13	Pubchem ID :	170358
Synonyms :	L-Asparagine (hydrate)

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	31.78
TPSA :	115.64 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) :	-9.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.38
Log Po/w (XLOGP3) :	-3.88
Log Po/w (WLOGP) :	-1.79
Log Po/w (MLOGP) :	-4.8
Log Po/w (SILICOS-IT) :	-1.73
Consensus Log Po/w :	-2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.87
Solubility :	11200.0 mg/ml ; 74.4 mol/l
Class :	Highly soluble
Log S (Ali) :	2.05
Solubility :	16700.0 mg/ml ; 111.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.1
Solubility :	1880.0 mg/ml ; 12.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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