2-(4-(Piperazin-1-yl)phenyl)pyrimidine dihydrochloride

Introduction

CAS No. :	1427195-19-4	MDL No. :	MFCD24368614
Formula :	C14H18Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNUPFUNYMQHELR-UHFFFAOYSA-N
M.W :	313.23	Pubchem ID :	84819711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.76
TPSA :	41.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.036 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.11 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00665 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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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