3-(2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy)propanoic acid

Introduction

CAS No. :	518044-49-0	MDL No. :	MFCD26793743
Formula :	C9H18O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJUMHPXJVKDMAW-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	21880732
Synonyms :		Chemical Name :	3-(2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.57
TPSA :	85.22 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) :	-8.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-0.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.39
Solubility :	546.0 mg/ml ; 2.46 mol/l
Class :	Highly soluble
Log S (Ali) :	0.11
Solubility :	288.0 mg/ml ; 1.29 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	15.8 mg/ml ; 0.0713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.6

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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