Piperazin-2-one

Introduction

CAS No. :	5625-67-2	MDL No. :	MFCD01318687
Formula :	C4H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWELDVXSEVIIGI-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	231360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.86
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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-2.06
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-0.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.22
Solubility :	166.0 mg/ml ; 1.66 mol/l
Class :	Highly soluble
Log S (Ali) :	0.71
Solubility :	509.0 mg/ml ; 5.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	12.5 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P272-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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