1-(2-Bromoethoxy)-4-fluorobenzene

Introduction

CAS No. :	332-48-9	MDL No. :	MFCD00044739
Formula :	C8H8BrFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JXSPKRUNMHMICQ-UHFFFAOYSA-N
M.W :	219.05	Pubchem ID :	2064171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.57
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.127 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.377 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.018 mg/ml ; 0.000082 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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