Dichlorotris(triphenylphosphino)ruthenium (II)

Introduction

CAS No. :	15529-49-4	MDL No. :	MFCD00013077
Formula :	C54H45Cl2P3Ru	Boiling Point :	-
Linear Structure Formula :	Ru((C6H5)3P)3Cl2	InChI Key :	WIWBLJMBLGWSIN-UHFFFAOYSA-L
M.W :	958.83	Pubchem ID :	11007548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	60
Num. arom. heavy atoms :	54
Fraction Csp3 :	0.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	267.15
TPSA :	40.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	15.43
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	10.86
Log Po/w (SILICOS-IT) :	11.49
Consensus Log Po/w :	8.42

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-15.38
Solubility :	0.0 mg/ml ; 4.17e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-16.42
Solubility :	0.0 mg/ml ; 3.81e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-23.6
Solubility :	2.41e-21 mg/ml ; 2.51e-24 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.8

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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