2-(2-Bromoethoxy)ethanol

Introduction

CAS No. :	57641-66-4	MDL No. :	MFCD20621572
Formula :	C4H9BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTOJLOUPDKBCCH-UHFFFAOYSA-N
M.W :	169.02	Pubchem ID :	11819432
Synonyms :		Chemical Name :	2-(2-Bromoethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.46
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	32.3 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	79.9 mg/ml ; 0.473 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	5.22 mg/ml ; 0.0309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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