Dimethyl 2,5-dibromohexanedioate

Introduction

CAS No. :	868-72-4	MDL No. :	MFCD00043758
Formula :	C8H12Br2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HVICCJCVLLCDFQ-UHFFFAOYSA-N
M.W :	331.99	Pubchem ID :	136669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.88
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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.391 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.255 mg/ml ; 0.000767 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.804 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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