1-Bromo-2-methoxyethane

Introduction

CAS No. :	6482-24-2	MDL No. :	MFCD00000236
Formula :	C3H7BrO	Boiling Point :	-
Linear Structure Formula :	CH3OCH2CH2Br	InChI Key :	YZUPZGFPHUVJKC-UHFFFAOYSA-N
M.W :	138.99	Pubchem ID :	80972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.49
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	11.1 mg/ml ; 0.0796 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	33.6 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.18 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P301+P310+P330-P302+P352-P305+P351+P338	UN#:	1992
Hazard Statements:	H226-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine