2-(2-(2-Bromoethoxy)ethoxy)ethanol

Introduction

CAS No. :	57641-67-5	MDL No. :	MFCD18205854
Formula :	C6H13BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYRDRGOLCZHQJZ-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	22169807
Synonyms :		Chemical Name :	2-(2-(2-Bromoethoxy)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.16
TPSA :	38.69 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	53.0 mg/ml ; 0.249 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	132.0 mg/ml ; 0.619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.8 mg/ml ; 0.00843 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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