4-(Piperazin-1-yl)pyrimidine dihydrochloride

Introduction

CAS No. :	634468-72-7	MDL No. :	MFCD22375765
Formula :	C8H14Cl2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HJUFMYKBVXHYEN-UHFFFAOYSA-N
M.W :	237.13	Pubchem ID :	66570452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.32
TPSA :	41.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.63 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.95 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.72 mg/ml ; 0.00724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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