2-Bromo-1,1-diethoxyethane

Introduction

CAS No. :	2032-35-1	MDL No. :	MFCD00000214
Formula :	C6H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	BrCH2CH(OC2H5)2	InChI Key :	LILXDMFJXYAKMK-UHFFFAOYSA-N
M.W :	197.07	Pubchem ID :	74852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	41.0
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.64 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	5.08 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.1 mg/ml ; 0.00556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P271-P302+P352-P304+P340+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H319-H330	Packing Group:	Ⅲ
GHS Pictogram:

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