Dichloro(p-cymene)ruthenium(II) Dimer

Introduction

CAS No. :	52462-29-0	MDL No. :	MFCD00064793
Formula :	C20H28Cl4Ru2	Boiling Point :	-
Linear Structure Formula :	[Ru2Cl4((CH3)2CHC6H4CH3)2]	InChI Key :	LAXRNWSASWOFOT-UHFFFAOYSA-J
M.W :	612.39	Pubchem ID :	10908223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.97
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 :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	-6.8
Log Po/w (MLOGP) :	6.33
Log Po/w (SILICOS-IT) :	6.34
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.000104 mg/ml ; 0.000000173 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.0
Solubility :	0.00606 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.3
Solubility :	0.00000301 mg/ml ; 0.000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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