(S)-5-Oxopyrrolidine-2-carboxylic acid

Introduction

CAS No. :	98-79-3	MDL No. :	MFCD00005272
Formula :	C5H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODHCTXKNWHHXJC-VKHMYHEASA-N
M.W :	129.11	Pubchem ID :	7405
Synonyms :	NSC 143034;L-pyroglutamate;NSC 9966;Glutimic acid;EINECS 202-700-3;(–)-Pyroglutamic Acid;5-oxo-L-Proline;(S)-5-Oxoproline;pidolic acid;5-Oxoproline	Chemical Name :	(S)-5-Oxopyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.72
TPSA :	66.4 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	-0.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	105.0 mg/ml ; 0.814 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	92.1 mg/ml ; 0.714 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	119.0 mg/ml ; 0.923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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