O-Methylheptaethylene Glycol

Introduction

CAS No. :	4437-01-8	MDL No. :	MFCD06201006
Formula :	C15H32O8	Boiling Point :	-
Linear Structure Formula :	HO(CH2CH2O)6CH2CH2OCH3	InChI Key :	AGWKUHGLWHMYTG-UHFFFAOYSA-N
M.W :	340.41	Pubchem ID :	526555
Synonyms :		Chemical Name :	O-Methylheptaethylene Glycol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	20
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.98
TPSA :	84.84 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) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	-1.49
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-1.68
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.31
Solubility :	692.0 mg/ml ; 2.03 mol/l
Class :	Highly soluble
Log S (Ali) :	0.21
Solubility :	556.0 mg/ml ; 1.63 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.105 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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

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