N-(2-Hydroxyethyl)-2-pyrrolidone

Introduction

CAS No. :	3445-11-2	MDL No. :	MFCD00014103
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2NCO(CH2)3	InChI Key :	WDQFELCEOPFLCZ-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	76980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.01
TPSA :	40.54 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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.18
Solubility :	195.0 mg/ml ; 1.51 mol/l
Class :	Highly soluble
Log S (Ali) :	0.73
Solubility :	691.0 mg/ml ; 5.35 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	50.2 mg/ml ; 0.389 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

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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