2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diethanol

Introduction

CAS No. :	112-60-7	MDL No. :	MFCD00002879
Formula :	C8H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWHCKJMYHZGTIT-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	8200
Synonyms :	PROTAC Linker 18	Chemical Name :	2,2'-((Oxybis(ethane-2,1-diyl))bis(oxy))diethanol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.15
TPSA :	68.15 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	-0.98
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.61
Solubility :	793.0 mg/ml ; 4.09 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	882.0 mg/ml ; 4.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	12.4 mg/ml ; 0.064 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.48

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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