copper(ii)hexafluor-2,4-pentanedionate

Introduction

CAS No. :	14781-45-4	MDL No. :	MFCD00064754
Formula :	C10H2CuF12O4	Boiling Point :	-
Linear Structure Formula :	Cu(CF3C(O)CHC(O)CF3)2	InChI Key :	-
M.W :	477.65	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	10
Num. H-bond acceptors :	16.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.57
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	9.13
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00664 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00355 mg/ml ; 0.00000744 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.426 mg/ml ; 0.000891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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