2-(2-(2-Aminoethoxy)ethoxy)acetic acid

Introduction

CAS No. :	134978-97-5	MDL No. :	MFCD13185897
Formula :	C6H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUVRGYVESPRHSZ-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	362706
Synonyms :		Chemical Name :	2-(2-(2-Aminoethoxy)ethoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.61
TPSA :	81.78 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) :	-9.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	-3.7
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	-1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.94
Solubility :	14300.0 mg/ml ; 87.4 mol/l
Class :	Highly soluble
Log S (Ali) :	2.57
Solubility :	60800.0 mg/ml ; 372.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	66.5 mg/ml ; 0.407 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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