[Ir(dtbbpy)(ppy)2]PF6

Introduction

CAS No. :	676525-77-2	MDL No. :	MFCD27952560
Formula :	C40H40F6IrN4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VCIVELSSYHAWGC-UHFFFAOYSA-N
M.W :	913.95	Pubchem ID :	60146995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	201.44
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) :	-2.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.64
Log Po/w (WLOGP) :	-7.44
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-14.31
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.84
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.00000109 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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