Nickel(II) acetylacetonate

Introduction

CAS No. :	3264-82-2	MDL No. :	MFCD00000024
Formula :	C10H14NiO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	256.91	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.01
TPSA :	80.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.42 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.394 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	235.0 mg/ml ; 0.914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P202-P261-P280-P301+P312-P302+P352+P312-P308+P313	UN#:	N/A
Hazard Statements:	H302+H312-H317-H334-H341-H350	Packing Group:	N/A
GHS Pictogram:

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