1-Ethylpyrrolidin-2-one

Introduction

CAS No. :	2687-91-4	MDL No. :	MFCD00003199
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	C2H5NCH2CH2CH2C(O)	InChI Key :	ZFPGARUNNKGOBB-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	17595
Synonyms :		Chemical Name :	1-Ethylpyrrolidin-2-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.85
TPSA :	20.31 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	40.1 mg/ml ; 0.355 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	131.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	12.8 mg/ml ; 0.113 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P210-P280-P305+P351+P338+P310-P312-P370+P378-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H303-H318-H360	Packing Group:	N/A
GHS Pictogram:

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