Tris(2,4-pentanedionato)ruthenium(III)

Introduction

CAS No. :	14284-93-6	MDL No. :	MFCD00000030
Formula :	C15H21O6Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	398.39	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.13
TPSA :	102.42 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-3.81
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	2.1 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	8.92 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00241 mg/ml ; 0.00000604 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.7

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P363-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H360	Packing Group:	Ⅲ
GHS Pictogram:

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