(2-Bromoethoxy)benzene

Introduction

CAS No. :	589-10-6	MDL No. :	MFCD00000234
Formula :	C8H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJFOBACUIRKUPN-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	68526
Synonyms :		Chemical Name :	(2-Bromoethoxy)benzene

Physicochemical Properties

Num. heavy atoms :	10
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 :	45.61
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.215 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.725 mg/ml ; 0.00361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0316 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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