(2,2'-Bipyridine)bis[2-pyridinyl-kN)phenyl-kC]iridium(III) hexafluorophosphate

Introduction

CAS No. :	106294-60-4	MDL No. :	MFCD28976160
Formula :	C32H24F6IrN4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	801.74	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	162.9
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) :	-3.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.29
Log Po/w (WLOGP) :	-10.04
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-11.7
Solubility :	0.0000000016 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.36
Solubility :	0.0000000035 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.0000586 mg/ml ; 0.0000000731 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.45

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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