Chloro(1,5-cyclooctadiene)iridium(I) dimer

Introduction

CAS No. :	12112-67-3	MDL No. :	MFCD00012414
Formula :	C16H24Cl2Ir2	Boiling Point :	-
Linear Structure Formula :	[(Ir(Cl)(C8H12))2]	InChI Key :	SHZHQWGWORCBJK-MIXQCLKLSA-L
M.W :	671.70	Pubchem ID :	6436381
Synonyms :	Chloro-1,5-cyclooctadiene iridium(I) dimer	Chemical Name :	Chloro(1,5-cyclooctadiene)iridium(I) dimer

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.72
TPSA :	0.0 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) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.48
Log Po/w (WLOGP) :	6.72
Log Po/w (MLOGP) :	5.17
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	4.53

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.35
Solubility :	0.000000302 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.35
Solubility :	0.00000299 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	53.0 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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