Ru(DMB)3(PF6)2

Introduction

CAS No. :	83605-44-1	MDL No. :	MFCD28369258
Formula :	C36H36F12N6P2Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	943.71	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	57
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	199.34
TPSA :	97.86 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-1.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.35
Log Po/w (WLOGP) :	-25.95
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	-1.61

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-15.2
Solubility :	0.0 mg/ml ; 6.33e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-16.5
Solubility :	0.0 mg/ml ; 3.18e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.186 mg/ml ; 0.000197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.65

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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