1-Bromo-2-(2-bromoethoxy)ethane

Introduction

CAS No. :	5414-19-7	MDL No. :	MFCD00039196
Formula :	C4H8Br2O	Boiling Point :	-
Linear Structure Formula :	O(CH2CH2Br)2	InChI Key :	FOZVXADQAHVUSV-UHFFFAOYSA-N
M.W :	231.91	Pubchem ID :	21521
Synonyms :		Chemical Name :	1-Bromo-2-(2-bromoethoxy)ethane

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.17
TPSA :	9.23 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.21 mg/ml ; 0.00951 mol/l
Class :	Soluble
Log S (Ali) :	-1.41
Solubility :	9.12 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.26 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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