Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene](benzylidene)bis(3-bromopyridine)ruthe

Introduction

CAS No. :	900169-53-1	MDL No. :	MFCD09265164
Formula :	C38H41Br2Cl2N4Ru	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	885.54	Pubchem ID :	-
Synonyms :		Chemical Name :	Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene](benzylidene)bis(3-bromopyridine)ruthenium(II)

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	214.06
TPSA :	32.26 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) :	-3.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.51
Log Po/w (WLOGP) :	10.39
Log Po/w (MLOGP) :	6.87
Log Po/w (SILICOS-IT) :	6.85
Consensus Log Po/w :	7.12

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-12.79
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.17
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.4
Solubility :	0.0000000355 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.63

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

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