Methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetate

Introduction

CAS No. :	85614-52-4	MDL No. :	MFCD19665411
Formula :	C7H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLLVYVFTLNSJMR-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	44154173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.11
TPSA :	66.84 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) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-1.27
Log Po/w (WLOGP) :	-1.63
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.08
Solubility :	210.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (Ali) :	0.36
Solubility :	399.0 mg/ml ; 2.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.11
Solubility :	225.0 mg/ml ; 1.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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