[Ir{dFCF3ppy}2(bpy)]PF6

Introduction

CAS No. :	1092775-62-6	MDL No. :	MFCD28987331
Formula :	C34H18F16IrN4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	1009.70	Pubchem ID :	-
Synonyms :		Chemical Name :	[Ir{dFCF3ppy}2(bpy)]PF6

Physicochemical Properties

Num. heavy atoms :	56
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	16.0
Num. H-bond donors :	0.0
Molar Refractivity :	173.11
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) :	-3.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.46
Log Po/w (WLOGP) :	-2.82
Log Po/w (MLOGP) :	5.63
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-14.14
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.61
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.23
Solubility :	0.000000589 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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