Tris(2,2-bipyridyl)ruthenium(II) chloride hexahydrate

Introduction

CAS No. :	50525-27-4	MDL No. :	MFCD00149670
Formula :	C30H36Cl2N6O6Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	748.62	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	12.0
Num. H-bond donors :	6.0
Molar Refractivity :	172.4
TPSA :	132.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	7.42
Log Po/w (MLOGP) :	-2.97
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.8
Solubility :	0.000119 mg/ml ; 0.00000016 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.5
Solubility :	0.00235 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0524 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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