1-Acetylpiperazine

Introduction

CAS No. :	13889-98-0	MDL No. :	MFCD00058676
Formula :	C6H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKDPUENCROCRCH-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	83795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.57
TPSA :	32.34 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-1.32
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	133.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.73
Solubility :	696.0 mg/ml ; 5.43 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	27.2 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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