(2,2'-Bipyridine)nickel dichloride

Introduction

CAS No. :	22775-90-2	MDL No. :	MFCD00614884
Formula :	C10H8Cl2N2Ni	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSWRSAFGHPRHGG-UHFFFAOYSA-L
M.W :	285.78	Pubchem ID :	155293741
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 :	59.17
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 :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	-3.85
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.011 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.114 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.45 mg/ml ; 0.00508 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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