(2,2'-Bipyridine)nickel(II) dibromide

Introduction

CAS No. :	46389-47-3	MDL No. :	MFCD31728660
Formula :	C10H8Br2N2Ni	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYKXDHXBWOTQKY-UHFFFAOYSA-L
M.W :	374.68	Pubchem ID :	10883287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.32
TPSA :	9.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	-3.85
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00247 mg/ml ; 0.0000066 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.0661 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.732 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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