(Ir[Me(Me)ppy]2(dtbpy))PF6

Introduction

CAS No. :	1607469-49-7	MDL No. :	MFCD31707652
Formula :	C44H48F6IrN4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	970.06	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	56
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	220.98
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) :	-1.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	15.09
Log Po/w (WLOGP) :	-6.04
Log Po/w (MLOGP) :	5.91
Log Po/w (SILICOS-IT) :	6.21
Consensus Log Po/w :	4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-15.55
Solubility :	0.0 mg/ml ; 2.84e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-16.34
Solubility :	0.0 mg/ml ; 4.56e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.92
Solubility :	0.000000117 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.94

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

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