3,4-Bis(2-methoxyethoxy)benzaldehyde

Introduction

CAS No. :	80407-64-3	MDL No. :	MFCD25562935
Formula :	C13H18O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPEGMQBVLGNIMY-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	16063391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.21
TPSA :	53.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	5.31 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	5.17 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.05 mg/ml ; 0.000197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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