5-Bromo-3-(piperazin-1-yl)pyridin-2-amine

Introduction

CAS No. :	1335051-33-6	MDL No. :	MFCD30528820
Formula :	C9H13BrN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYYVMVYCARVHND-UHFFFAOYSA-N
M.W :	257.13	Pubchem ID :	122173324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.7
TPSA :	54.18 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.04 mg/ml ; 0.00792 mol/l
Class :	Soluble
Log S (Ali) :	-1.37
Solubility :	10.9 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.246 mg/ml ; 0.000957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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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