2-(2-Bromoethyl)-1,3-dioxolane

Introduction

CAS No. :	18742-02-4	MDL No. :	MFCD00003216
Formula :	C5H9BrO2	Boiling Point :	-
Linear Structure Formula :	C3H5O2CH2CH2Br	InChI Key :	GGZQLTVZPOGLCC-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	87776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.08
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.36 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	19.6 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.33 mg/ml ; 0.0239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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