(S)-2-(2-Oxopyrrolidin-1-yl)butanamide

Introduction

CAS No. :	102767-28-2	MDL No. :	MFCD03265610
Formula :	C8H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPHUVLMMVZITSG-LURJTMIESA-N
M.W :	170.21	Pubchem ID :	5284583
Synonyms :	UCB L059;SIB-S1;Levetiracetam, Keppra, Etiracetam, UCB 6474	Chemical Name :	(S)-2-(2-Oxopyrrolidin-1-yl)butanamide

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.37
TPSA :	63.4 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	56.0 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	50.3 mg/ml ; 0.295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	39.1 mg/ml ; 0.23 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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