(1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-iridium(I) hexafluorophosphate

Introduction

CAS No. :	64536-78-3	MDL No. :	MFCD00075097
Formula :	C31H50F6IrNP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	804.90	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	161.36
TPSA :	52.66 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 :	Yes
Log Kp (skin permeation) :	-4.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.02
Log Po/w (WLOGP) :	-7.39
Log Po/w (MLOGP) :	7.29
Log Po/w (SILICOS-IT) :	6.84
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.9
Solubility :	0.0000000102 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.05
Solubility :	0.0000000071 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.46
Solubility :	0.0000275 mg/ml ; 0.0000000344 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P271-P264-P280-P362-P302+P352-P304+P340-P305+P351+P338-P312-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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