1-(2-Bromoethoxy)-2-methoxybenzene

Introduction

CAS No. :	4463-59-6	MDL No. :	MFCD00017892
Formula :	C9H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBRPKYRJVDJZTF-UHFFFAOYSA-N
M.W :	231.09	Pubchem ID :	1799099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.1
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.315 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.946 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0269 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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