4,4'-Bis(trifluoromethyl)-2,2'-bipyridinebis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl)phenyl] i

Introduction

CAS No. :	2030437-90-0	MDL No. :	MFCD31707656
Formula :	C36H16F22IrN4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABYRRBVUWQVBSI-UHFFFAOYSA-N
M.W :	1145.69	Pubchem ID :	156009258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	64
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	22.0
Num. H-bond donors :	0.0
Molar Refractivity :	183.11
TPSA :	53.86 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 :	No
Log Kp (skin permeation) :	-3.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.23
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	6.98
Log Po/w (SILICOS-IT) :	7.29
Consensus Log Po/w :	6.0

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-15.92
Solubility :	0.0 mg/ml ; 1.2e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-15.45
Solubility :	0.0 mg/ml ; 3.56e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.3
Solubility :	0.0000000568 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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