1-Bromo-4-(perfluoroethoxy)benzene

Introduction

CAS No. :	56425-85-5	MDL No. :	MFCD00040941
Formula :	C8H4BrF5O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGNSROFPLXZBJD-UHFFFAOYSA-N
M.W :	291.01	Pubchem ID :	91853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.77
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00805 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.012 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00973 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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