[2,2'-Bis(4-tert-butylpyridine)]bis[2-(2,4-difluorophenyl)pyridine]iridium(III) hexafluorophosphate

Introduction

CAS No. :	1072067-44-7	MDL No. :	MFCD31657504
Formula :	C40H36F10IrN4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTFMVASKFDAIDY-UHFFFAOYSA-N
M.W :	985.92	Pubchem ID :	137698751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	56
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	201.64
TPSA :	53.86 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) :	-2.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.04
Log Po/w (WLOGP) :	-4.57
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	6.57
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-14.98
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.25
Solubility :	0.0 mg/ml ; 5.6e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.92
Solubility :	0.000000118 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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