2-(2-(2-Methoxyethoxy)ethoxy)ethanol

Introduction

CAS No. :	112-35-6	MDL No. :	MFCD00002875
Formula :	C7H16O4	Boiling Point :	-
Linear Structure Formula :	HO(C2H4O)3CH3	InChI Key :	JLGLQAWTXXGVEM-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	8178
Synonyms :		Chemical Name :	2-(2-(2-Methoxyethoxy)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.18
TPSA :	47.92 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) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	-1.04
Log Po/w (WLOGP) :	-0.34
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.33
Solubility :	347.0 mg/ml ; 2.11 mol/l
Class :	Highly soluble
Log S (Ali) :	0.52
Solubility :	546.0 mg/ml ; 3.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	7.63 mg/ml ; 0.0465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.34

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

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