4,4'-Dibromo-2,2'-bipyridine

Introduction

CAS No. :	18511-71-2	MDL No. :	MFCD00667763
Formula :	C10H6Br2N2	Boiling Point :	-
Linear Structure Formula :	(C5H3BrN)2	InChI Key :	KIIHBDSNVJRWFY-UHFFFAOYSA-N
M.W :	313.98	Pubchem ID :	15569987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.87
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0219 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.06
Solubility :	0.273 mg/ml ; 0.00087 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000437 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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