Formylbis(triphenylphosphoranyl)rhodium(IV) chloride

Introduction

CAS No. :	13938-94-8	MDL No. :	MFCD00044273
Formula :	C37H33ClOP2Rh	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	693.96	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	182.6
TPSA :	44.25 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 :	Yes
Log Kp (skin permeation) :	-3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.83
Log Po/w (WLOGP) :	7.91
Log Po/w (MLOGP) :	7.39
Log Po/w (SILICOS-IT) :	7.56
Consensus Log Po/w :	6.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.36
Solubility :	0.00000003 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-10.68
Solubility :	0.0000000144 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.71
Solubility :	0.0 mg/ml ; 1.96e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P312-P330-P363-P403-P501	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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