1-Bromo-2-(2-methoxyethoxy)ethane

Introduction

CAS No. :	54149-17-6	MDL No. :	MFCD00000238
Formula :	C5H11BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH2CH2O)2CH3	InChI Key :	HUXJXNSHCKHFIL-UHFFFAOYSA-N
M.W :	183.04	Pubchem ID :	123532
Synonyms :		Chemical Name :	1-Bromo-2-(2-methoxyethoxy)ethane

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.19
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	18.7 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	56.6 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.11 mg/ml ; 0.00604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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