1,1-(1,2-Ethanediylbis(oxy))bis(2,4,6-tribromobenzene)

Introduction

CAS No. :	37853-59-1	MDL No. :	MFCD00071811
Formula :	C14H8Br6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YATIGPZCMOYEGE-UHFFFAOYSA-N
M.W :	687.64	Pubchem ID :	37840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.95
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	7.71
Log Po/w (WLOGP) :	7.72
Log Po/w (MLOGP) :	6.66
Log Po/w (SILICOS-IT) :	7.34
Consensus Log Po/w :	6.76

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.03
Solubility :	0.000000635 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.94
Solubility :	0.0000079 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.89
Solubility :	0.0000000882 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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