(Bis(trifluoroacetoxy)iodo)benzene

Introduction

CAS No. :	2712-78-9	MDL No. :	MFCD00009672
Formula :	C10H5F6IO4	Boiling Point :	-
Linear Structure Formula :	C6H5I(OCOCF3)2	InChI Key :	PEZNEXFPRSOYPL-UHFFFAOYSA-N
M.W :	430.04	Pubchem ID :	102317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.45
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	5.92
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00167 mg/ml ; 0.00000387 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000601 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0171 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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