3-Methylpyrrolidin-2-one

Introduction

CAS No. :	2555-05-7	MDL No. :	MFCD00005271
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	CH3CHC(O)NHCH2CH2	InChI Key :	AOCWQPKHSMJWPL-UHFFFAOYSA-N
M.W :	99.13	Pubchem ID :	102848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.95
TPSA :	29.1 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	26.8 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	44.4 mg/ml ; 0.448 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	9.8 mg/ml ; 0.0989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

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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