(OC-6-44)-Tricarbonylchloro(glycinato-κN,κO)ruthenium

Introduction

CAS No. :	475473-26-8	MDL No. :	MFCD07364048
Formula :	C5H4ClNO5Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	294.61	Pubchem ID :	-
Synonyms :		Chemical Name :	(OC-6-44)-Tricarbonylchloro(glycinato-κN,κO)ruthenium

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.51
TPSA :	103.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	-1.93
Log Po/w (MLOGP) :	-2.79
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	11.2 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	6.71 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	34.5 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.92

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

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