Sodium 5-oxopyrrolidine-2-carboxylate

Introduction

CAS No. :	54571-67-4	MDL No. :	MFCD00066984
Formula :	C5H6NNaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRPCXAMJWCDHFM-UHFFFAOYSA-M
M.W :	151.10	Pubchem ID :	23666346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.78
TPSA :	69.23 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.78
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	-2.37
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	-2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	89.9 mg/ml ; 0.595 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	94.0 mg/ml ; 0.622 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	139.0 mg/ml ; 0.923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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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