2,5,8,11,14-Pentaoxapentadecane

Introduction

CAS No. :	143-24-8	MDL No. :	MFCD00008505
Formula :	C10H22O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUHZGEOKBKGPSW-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	8925
Synonyms :		Chemical Name :	2,5,8,11,14-Pentaoxapentadecane

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.61
TPSA :	46.15 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) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	217.0 mg/ml ; 0.976 mol/l
Class :	Very soluble
Log S (Ali) :	0.16
Solubility :	325.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.554 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H360	Packing Group:	N/A
GHS Pictogram:

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