[4,4′-Bis(1,1-dimethylethyl)-2,2′-bipyridine] nickel (II) dichloride

Introduction

CAS No. :	1034901-50-2	MDL No. :	MFCD31807325
Formula :	C18H24Cl2N2Ni	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCWIKFRTCXESOT-UHFFFAOYSA-L
M.W :	398.00	Pubchem ID :	156589138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.71
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.86
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.88
Solubility :	0.000052 mg/ml ; 0.000000131 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.88
Solubility :	0.0000528 mg/ml ; 0.000000133 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0265 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

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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