1,4,7,10,13-Pentaoxacyclopentadecane

Introduction

CAS No. :	33100-27-5	MDL No. :	MFCD00005110
Formula :	C10H20O5	Boiling Point :	-
Linear Structure Formula :	(CH2CH2)5O5	InChI Key :	VFTFKUDGYRBSAL-UHFFFAOYSA-N
M.W :	220.26	Pubchem ID :	36336
Synonyms :		Chemical Name :	1,4,7,10,13-Pentaoxacyclopentadecane

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.49
TPSA :	46.15 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	27.5 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	209.0 mg/ml ; 0.95 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	9.33 mg/ml ; 0.0424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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

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