3,6,9,12-Tetraoxatetradecane-1,14-diol

Introduction

CAS No. :	4792-15-8	MDL No. :	MFCD00002878
Formula :	C10H22O6	Boiling Point :	-
Linear Structure Formula :	(OHCH2CH2)(OCH2CH2)3(OCH2CH2OH)	InChI Key :	JLFNLZLINWHATN-UHFFFAOYSA-N
M.W :	238.28	Pubchem ID :	62551
Synonyms :		Chemical Name :	3,6,9,12-Tetraoxatetradecane-1,14-diol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.85
TPSA :	77.38 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) :	-8.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	-0.96
Log Po/w (MLOGP) :	-1.46
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.63
Solubility :	1020.0 mg/ml ; 4.27 mol/l
Class :	Highly soluble
Log S (Ali) :	0.62
Solubility :	991.0 mg/ml ; 4.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	4.27 mg/ml ; 0.0179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

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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