60804-74-2 Tris(2,2'-bipyridine)ruthenium bis(hexafluorophosphate)

Introduction

CAS No. :	60804-74-2	MDL No. :	MFCD11042502
Formula :	C30H24F12N6P2Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLDYQWXVZLHTKT-UHFFFAOYSA-N
M.W :	859.55	Pubchem ID :	15198703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	51
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	18.0
Num. H-bond donors :	0.0
Molar Refractivity :	169.54
TPSA :	104.52 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) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.73
Log Po/w (WLOGP) :	18.24
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	6.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-12.25
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.88
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0602 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

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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