3-(2-(2-Methoxyethoxy)ethoxy)propanoic acid

Introduction

CAS No. :	209542-49-4	MDL No. :	MFCD20646047
Formula :	C8H16O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFCYTEWOPOCEBG-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	18357715
Synonyms :		Chemical Name :	3-(2-(2-Methoxyethoxy)ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.6
TPSA :	64.99 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	199.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.17
Solubility :	130.0 mg/ml ; 0.678 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	9.77 mg/ml ; 0.0508 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.46

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

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