1-Boc-4-(3-Aminopyridin-2-yl)piperazine

Introduction

CAS No. :	111669-25-1	MDL No. :	MFCD03407996
Formula :	C14H22N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBTYZJKYXVDWOG-UHFFFAOYSA-N
M.W :	278.35	Pubchem ID :	2756375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.8
TPSA :	71.69 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.19 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.602 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.51 mg/ml ; 0.00183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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