N-(Piperidin-4-yl)pyrimidin-2-amine

Introduction

CAS No. :	69385-85-9	MDL No. :	MFCD09936150
Formula :	C9H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HQPSCRCCYZGOIV-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	18374737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.17
TPSA :	49.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.93 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	9.75 mg/ml ; 0.0547 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.219 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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