Dichloro(mesitylene)ruthenium(ii) dimer

Introduction

CAS No. :	52462-31-4	MDL No. :	MFCD11656079
Formula :	C18H24Cl2Ru2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NCDPLWVDXJQELR-UHFFFAOYSA-L
M.W :	513.43	Pubchem ID :	131675345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.39
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.63
Log Po/w (WLOGP) :	-0.77
Log Po/w (MLOGP) :	5.47
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.23
Solubility :	0.000003 mg/ml ; 0.0000000058 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.47
Solubility :	0.0000174 mg/ml ; 0.000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.159 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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