Dichlororuthenium,1,10-phenanthroline xhydrate

Introduction

CAS No. :	207802-45-7	MDL No. :	MFCD00799695
Formula :	C36H24Cl2N6Ru · xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	712.59 (anhydrous basis)	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.8
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0106 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.31
Solubility :	0.183 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00368 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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