3,3-Dimethylpiperazin-2-one

Introduction

CAS No. :	22476-74-0	MDL No. :	MFCD01701783
Formula :	C6H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBFIRYWCOIYJDA-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	211157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.51
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-1.28
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	60.5 mg/ml ; 0.472 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	159.0 mg/ml ; 1.24 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.53 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

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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