66131-14-4 5,5-Dibromo-2,2-dimethyl-1,3-dioxane-4,6-dione

Introduction

CAS No. :	66131-14-4	MDL No. :	MFCD00059808
Formula :	C6H6Br2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPBNIRVIOCWRDC-UHFFFAOYSA-N
M.W :	301.92	Pubchem ID :	11748639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.23
TPSA :	52.6 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) :	1.74
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.241 mg/ml ; 0.000798 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.348 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.614 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

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

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