((2-Bromoethoxy)methyl)benzene

Introduction

CAS No. :	1462-37-9	MDL No. :	MFCD01321307
Formula :	C9H11BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWOHDAGPWDEWIB-UHFFFAOYSA-N
M.W :	215.09	Pubchem ID :	73833
Synonyms :		Chemical Name :	((2-Bromoethoxy)methyl)benzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.98
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.259 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.874 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0132 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3334
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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