Ir[dF(CF3)ppy]2(dtbbpy)PF6

Introduction

CAS No. :	870987-63-6	MDL No. :	MFCD27952556
Formula :	C42H34F16IrN4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUCAVAHGAUORTF-UHFFFAOYSA-N
M.W :	1121.91	Pubchem ID :	138376498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	64
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	16.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.65
TPSA :	53.86 Ų

Pharmacokinetics

GI absorption :	High
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) :	15.81
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	6.92
Log Po/w (SILICOS-IT) :	7.98
Consensus Log Po/w :	6.1

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-16.77
Solubility :	0.0 mg/ml ; 1.7e-17 mol/l
Class :	Insoluble
Log S (Ali) :	-17.09
Solubility :	0.0 mg/ml ; 8.16e-18 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.0
Solubility :	0.0000000113 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.71

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

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