Carbonylchlorohydridotris(triphenylphosphine)ruthenium(II)

Introduction

CAS No. :	16971-33-8	MDL No. :	MFCD00049804
Formula :	C55H46ClOP3Ru	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	952.40	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	61
Num. arom. heavy atoms :	54
Fraction Csp3 :	0.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	268.1
TPSA :	57.84 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) :	-0.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	15.87
Log Po/w (WLOGP) :	10.74
Log Po/w (MLOGP) :	9.73
Log Po/w (SILICOS-IT) :	5.5
Consensus Log Po/w :	8.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-15.8
Solubility :	0.0 mg/ml ; 1.57e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-17.23
Solubility :	0.0 mg/ml ; 5.83e-18 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000272 mg/ml ; 0.0000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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