1-Bromo-4-(2-bromoethoxy)benzene

Introduction

CAS No. :	18800-30-1	MDL No. :	MFCD00044201
Formula :	C8H8Br2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRGBSEMMGLSUMI-UHFFFAOYSA-N
M.W :	279.96	Pubchem ID :	87797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.31
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0289 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.118 mg/ml ; 0.00042 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00628 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P302+P352-P305+P351+P338-P261	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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