1-Bromo-2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethane

Introduction

CAS No. :	31255-26-2	MDL No. :	MFCD18205853
Formula :	C8H16Br2O3	Boiling Point :	-
Linear Structure Formula :	BrCH2(CH2OCH2)3CH2Br	InChI Key :	IJFMWHWXEBUOKR-UHFFFAOYSA-N
M.W :	320.02	Pubchem ID :	572269
Synonyms :		Chemical Name :	1-Bromo-2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethane

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.56
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	3.33 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	10.6 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0304 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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