(2-Methoxyethoxy)acetaldehyde dimethyl acetal

Introduction

CAS No. :	94158-44-8	MDL No. :	MFCD00671583
Formula :	C7H16O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JPOUJDLGAPEXAN-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	56738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.1
TPSA :	36.92 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	88.2 mg/ml ; 0.537 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	125.0 mg/ml ; 0.76 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	9.07 mg/ml ; 0.0552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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