1,2-Bis(2-aminoethoxy)ethane

Introduction

CAS No. :	929-59-9	MDL No. :	MFCD00040474
Formula :	C6H16N2O2	Boiling Point :	-
Linear Structure Formula :	(NH2CH2CH2OCH2)2	InChI Key :	IWBOPFCKHIJFMS-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	70248
Synonyms :		Chemical Name :	1,2-Bis(2-aminoethoxy)ethane

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.54
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.93
Solubility :	1270.0 mg/ml ; 8.54 mol/l
Class :	Highly soluble
Log S (Ali) :	0.99
Solubility :	1450.0 mg/ml ; 9.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	13.1 mg/ml ; 0.0887 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P264-P270-P271-P272-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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