Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate

Introduction

CAS No. :	26040-51-7	MDL No. :	MFCD01941091
Formula :	C24H34Br4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUEDINPOVKWVAZ-UHFFFAOYSA-N
M.W :	706.14	Pubchem ID :	117291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.1
TPSA :	52.6 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) :	-3.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.1
Log Po/w (XLOGP3) :	10.65
Log Po/w (WLOGP) :	9.48
Log Po/w (MLOGP) :	7.24
Log Po/w (SILICOS-IT) :	9.81
Consensus Log Po/w :	8.46

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.01
Solubility :	0.000000069 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-11.71
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.43
Solubility :	0.0000000265 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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