1,2-Bis(2-iodoethoxy)ethane

Introduction

CAS No. :	36839-55-1	MDL No. :	MFCD00075008
Formula :	C6H12I2O2	Boiling Point :	-
Linear Structure Formula :	I(CH2CH2O)2CH2CH2I	InChI Key :	BCAGFJXMCZSAHD-UHFFFAOYSA-N
M.W :	369.97	Pubchem ID :	593436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.05
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.329 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	2.27 mg/ml ; 0.00615 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0855 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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