(1,3-Dimesitylimidazolidin-2-ylidene)(2-isopropoxybenzylidene)ruthenium(VI) chloride

Introduction

CAS No. :	301224-40-8	MDL No. :	MFCD03701614
Formula :	C31H38Cl2N2ORu	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRPFJAPZDXQHSM-UHFFFAOYSA-L
M.W :	626.62	Pubchem ID :	11763533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	167.55
TPSA :	15.71 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) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.57
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	6.05
Log Po/w (SILICOS-IT) :	6.9
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.15
Solubility :	0.000000439 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.77
Solubility :	0.00000105 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.96
Solubility :	0.0000000695 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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