6-Bromo-2,4'-bipyridine

Introduction

CAS No. :	106047-29-4	MDL No. :	MFCD11869548
Formula :	C10H7BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXUHRYXJBJYQTQ-UHFFFAOYSA-N
M.W :	235.08	Pubchem ID :	13546453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	55.17
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0795 mg/ml ; 0.000338 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.519 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.0022 mg/ml ; 0.00000938 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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