Tris(triphenylphosphine)chlororhodium

Introduction

CAS No. :	14694-95-2	MDL No. :	MFCD00010016
Formula :	C54H45ClP3Rh	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBERHIJABFXGRZ-UHFFFAOYSA-M
M.W :	925.21	Pubchem ID :	84599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	59
Num. arom. heavy atoms :	54
Fraction Csp3 :	0.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	261.3
TPSA :	40.77 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) :	-1.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.63
Log Po/w (WLOGP) :	11.02
Log Po/w (MLOGP) :	10.71
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) :	-14.88
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.59
Solubility :	0.0 mg/ml ; 2.58e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000264 mg/ml ; 0.0000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.52

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

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