2-(Piperazin-1-yl)pyrimidine

Introduction

CAS No. :	20980-22-7	MDL No. :	MFCD00040742
Formula :	C8H12N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	164.21	Pubchem ID :	-
Synonyms :	PmP;1-(2-Pyrimidyl)piperazine;1-PP	Chemical Name :	2-(Piperazin-1-yl)pyrimidine

Physicochemical Properties

Num. heavy atoms :	12
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 :	53.39
TPSA :	41.05 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.55 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	19.7 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.19 mg/ml ; 0.00724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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