1,4,7,10,13,16-Hexaoxacyclooctadecane

Introduction

CAS No. :	17455-13-9	MDL No. :	MFCD00005113
Formula :	C12H24O6	Boiling Point :	-
Linear Structure Formula :	((CH2CH2O)6)	InChI Key :	XEZNGIUYQVAUSS-UHFFFAOYSA-N
M.W :	264.32	Pubchem ID :	28557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.19
TPSA :	55.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-1.28
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	23.5 mg/ml ; 0.0891 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	259.0 mg/ml ; 0.981 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	5.69 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.31

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

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