[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper chloride

Introduction

CAS No. :	578743-87-0	MDL No. :	MFCD09264276
Formula :	C27H36ClCuN2	Boiling Point :	No data available
Linear Structure Formula :	[Cu(CN(C6H3(CH(CH3)2)2)CHCHN(C6H3(CH(CH3)2)2))Cl]	InChI Key :	-
M.W :	487.59	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.51
TPSA :	9.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.08
Log Po/w (WLOGP) :	8.53
Log Po/w (MLOGP) :	5.82
Log Po/w (SILICOS-IT) :	6.23
Consensus Log Po/w :	5.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.59
Solubility :	0.00000124 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.18
Solubility :	0.000000322 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.58
Solubility :	0.00000127 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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