2,2'-(Ethane-1,2-diylbis(oxy))diethanol

Introduction

CAS No. :	112-27-6	MDL No. :	MFCD00002880
Formula :	C6H14O4	Boiling Point :	-
Linear Structure Formula :	HO(C2H4O)3H	InChI Key :	ZIBGPFATKBEMQZ-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	8172
Synonyms :	PROTAC Linker 25	Chemical Name :	2,2'-(Ethane-1,2-diylbis(oxy))diethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.45
TPSA :	58.92 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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-1.59
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.69
Solubility :	740.0 mg/ml ; 4.93 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1090.0 mg/ml ; 7.27 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	35.9 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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