Iridium(1+), [4,4'-bis(1,1-dimethylethyl)-2,2'-bipyridine-κN1,κN1']bis[5-fluoro-2-(5-methyl-2-pyridi

Introduction

CAS No. :	808142-88-3	MDL No. :	MFCD31707653
Formula :	C42H42F8IrN4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	977.99	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	56
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.47
TPSA :	33.31 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.57
Log Po/w (WLOGP) :	17.63
Log Po/w (MLOGP) :	5.75
Log Po/w (SILICOS-IT) :	5.97
Consensus Log Po/w :	8.78

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-15.27
Solubility :	0.0 mg/ml ; 5.4e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-15.37
Solubility :	0.0 mg/ml ; 4.27e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.69
Solubility :	0.0000002 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.66

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

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