fac-Tris(2-phenylpyridine)iridium

Introduction

CAS No. :	94928-86-6	MDL No. :	MFCD12022527
Formula :	C33H24IrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	654.78	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	149.02
TPSA :	38.67 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) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.66
Log Po/w (WLOGP) :	8.25
Log Po/w (MLOGP) :	4.36
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.27
Solubility :	0.000000356 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.31
Solubility :	0.00000321 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0196 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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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