Bis(1,5-cyclooctadiene)dimethoxydiiridium

Introduction

CAS No. :	12148-71-9	MDL No. :	MFCD08459360
Formula :	C18H30Ir2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	662.86	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.91
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.55
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.45
Solubility :	0.0000237 mg/ml ; 0.0000000358 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.03
Solubility :	0.000622 mg/ml ; 0.000000939 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	52.3 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.12

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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