Methyl (S)-(+)-2-pyrrolidone-5-carboxylate

Introduction

CAS No. :	4931-66-2	MDL No. :	MFCD00080931
Formula :	C6H9NO3	Boiling Point :	-
Linear Structure Formula :	HNC(O)CH2CH2CHCO2CH3	InChI Key :	HQGPKMSGXAUKHT-BYPYZUCNSA-N
M.W :	143.14	Pubchem ID :	78646
Synonyms :	(S)-Methyl 5-oxopyrrolidine-2-carboxylate;L-Pyroglutamic acid methyl ester	Chemical Name :	Methyl (S)-(+)-2-pyrrolidone-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.04
TPSA :	55.4 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	68.8 mg/ml ; 0.481 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	79.0 mg/ml ; 0.552 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	25.4 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine