1-Acetylpyrrolidin-3-one

Introduction

CAS No. :	34086-58-3	MDL No. :	MFCD19690682
Formula :	C6H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKDFXHZLODLGER-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	21828785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.05
TPSA :	37.38 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	100.0 mg/ml ; 0.79 mol/l
Class :	Very soluble
Log S (Ali) :	0.42
Solubility :	335.0 mg/ml ; 2.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	39.3 mg/ml ; 0.309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

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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