Nickel(II) bromide bis(triphenylphosphine)

Introduction

CAS No. :	14126-37-5	MDL No. :	MFCD00015865
Formula :	C36H30Br2NiP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEKXARSPUFVXIX-UHFFFAOYSA-L
M.W :	743.07	Pubchem ID :	11050914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	188.15
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.24
Log Po/w (WLOGP) :	8.58
Log Po/w (MLOGP) :	8.7
Log Po/w (SILICOS-IT) :	5.5
Consensus Log Po/w :	7.0

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-12.41
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.82
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000212 mg/ml ; 0.0000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332-H351-H361	Packing Group:	N/A
GHS Pictogram:

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