Dichloro(pentamethylcyclopentadienyl)ruthenium(III) polymer

Introduction

CAS No. :	96503-27-4	MDL No. :	MFCD00070449
Formula :	[C10H15Cl2Ru]n	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	-	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.8
TPSA :	0.0 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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	-2.59
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0108 mg/ml ; 0.0000352 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0298 mg/ml ; 0.000097 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00607 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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