(2-Acetoxyethoxy)methyl acetate

Introduction

CAS No. :	59278-00-1	MDL No. :	MFCD09031327
Formula :	C7H12O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFEQOLXBMLXKDE-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	100999
Synonyms :		Chemical Name :	(2-Acetoxyethoxy)methyl acetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.42
TPSA :	61.83 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	63.2 mg/ml ; 0.359 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	27.4 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	18.2 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine