1-(Pyrimidin-2-yl)piperidin-4-amine dihydrochloride

Introduction

CAS No. :	1179369-48-2	MDL No. :	MFCD11052947
Formula :	C9H16Cl2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVFZNPHDEQRURU-UHFFFAOYSA-N
M.W :	251.16	Pubchem ID :	45156299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.12
TPSA :	55.04 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.393 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.565 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.12 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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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