Carbonylhydridotris(triphenylphosphine)rhodium(I)

Introduction

CAS No. :	17185-29-4	MDL No. :	MFCD00151644
Formula :	C55H46OP3Rh	Boiling Point :	-
Linear Structure Formula :	[((C6H5)3P)3Rh(CO)H]	InChI Key :	IETKMTGYQIVLRF-UHFFFAOYSA-N
M.W :	918.78	Pubchem ID :	10941995
Synonyms :		Chemical Name :	Carbonylhydridotris(triphenylphosphine)rhodium(I)

Physicochemical Properties

Num. heavy atoms :	60
Num. arom. heavy atoms :	54
Fraction Csp3 :	0.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	262.38
TPSA :	61.0 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) :	-2.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.86
Log Po/w (WLOGP) :	10.27
Log Po/w (MLOGP) :	9.58
Log Po/w (SILICOS-IT) :	9.52
Consensus Log Po/w :	8.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-14.15
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.21
Solubility :	0.0 mg/ml ; 6.1e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-22.54
Solubility :	2.66e-20 mg/ml ; 2.9e-23 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	8.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P333+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319-H317	Packing Group:	Ⅲ
GHS Pictogram:

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