1,1'-(Piperazine-1,4-diyl)diethanone

Introduction

CAS No. :	18940-57-3	MDL No. :	MFCD00456879
Formula :	C8H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBQBICYRKOTWRR-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	95851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.48
TPSA :	40.62 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.13
Solubility :	127.0 mg/ml ; 0.746 mol/l
Class :	Very soluble
Log S (Ali) :	0.64
Solubility :	750.0 mg/ml ; 4.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	80.0 mg/ml ; 0.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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