4,4-Dimethylpyrrolidin-2-one

Introduction

CAS No. :	66899-02-3	MDL No. :	MFCD09864496
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGVPKAGCVCGRDQ-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	637593
Synonyms :		Chemical Name :	4,4-Dimethylpyrrolidin-2-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.5
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	17.2 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	27.2 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	2.63 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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