Chloro(indenyl)bis(triphenylphosphine)ruthenium(II)

Introduction

CAS No. :	99897-61-7	MDL No. :	MFCD01073793
Formula :	C45H37ClP2Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	776.25	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.02
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.85
TPSA :	27.18 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) :	-3.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.93
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	9.22
Log Po/w (SILICOS-IT) :	8.82
Consensus Log Po/w :	6.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.54
Solubility :	0.0000000022 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.46
Solubility :	0.0000000027 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.89
Solubility :	0.0 mg/ml ; 1.29e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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