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

Introduction

CAS No. :	33884-43-4	MDL No. :	MFCD00006567
Formula :	C6H11BrO2	Boiling Point :	-
Linear Structure Formula :	C4H7O2CH2CH2Br	InChI Key :	WMDHQEHPOVOEOG-UHFFFAOYSA-N
M.W :	195.05	Pubchem ID :	520656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	38.88
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.38 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	9.14 mg/ml ; 0.0468 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.43 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405	UN#:	N/A
Hazard Statements:	H315-H319-H341	Packing Group:	N/A
GHS Pictogram:

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