2-[4-(Pyrimidin-2-yl)piperazin-1-yl]pyrimidine

Introduction

CAS No. :	84746-24-7	MDL No. :	MFCD04208147
Formula :	C12H14N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGDIIYVMINKXRL-UHFFFAOYSA-N
M.W :	242.28	Pubchem ID :	3228611
Synonyms :		Chemical Name :	2-[4-(Pyrimidin-2-yl)piperazin-1-yl]pyrimidine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.12
TPSA :	58.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.36 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (Ali) :	-1.67
Solubility :	5.15 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.148 mg/ml ; 0.000612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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