2-Oxopyrrolidin-3-yl acetate

Introduction

CAS No. :	42491-95-2	MDL No. :	MFCD19219868
Formula :	C6H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KBIUKOHCESPDKY-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	20452404
Synonyms :

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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	62.1 mg/ml ; 0.434 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	66.9 mg/ml ; 0.467 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 :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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