Tetraethylene Glycol Monobenzyl Ether

Introduction

CAS No. :	86259-87-2	MDL No. :	MFCD06797175
Formula :	C15H24O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDPIVUQXPXUNLN-UHFFFAOYSA-N
M.W :	284.35	Pubchem ID :	11076957
Synonyms :		Chemical Name :	Tetraethylene Glycol Monobenzyl Ether

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.37
TPSA :	57.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	16.0 mg/ml ; 0.0562 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	17.2 mg/ml ; 0.0605 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.0107 mg/ml ; 0.0000378 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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