4-(Piperazin-1-yl)pyrimidine

Introduction

CAS No. :	51047-52-0	MDL No. :	MFCD10697319
Formula :	C8H12N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBQYFXRCWSZCQW-UHFFFAOYSA-N
M.W :	164.21	Pubchem ID :	18321137
Synonyms :

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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	11.3 mg/ml ; 0.0689 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	63.4 mg/ml ; 0.386 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 :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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