Tris(acetonitrile)pentamethylcyclopentadienylruthenium(I) trifluoromethanesulfonate

Introduction

CAS No. :	113860-02-9	MDL No. :	MFCD07369036
Formula :	C17H24F3N3O3RuS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJKTXFALMRBAHB-UHFFFAOYSA-M
M.W :	508.52	Pubchem ID :	72376348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.59
Num. rotatable bonds :	1
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.33
TPSA :	136.95 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	7.38
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	2.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	2.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00822 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00161 mg/ml ; 0.00000317 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.0068 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.92

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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