1-Iodo-2-(2-methoxyethoxy)ethane

Introduction

CAS No. :	104539-21-1	MDL No. :	MFCD18205837
Formula :	C5H11IO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJXAGOKSVZAZAI-UHFFFAOYSA-N
M.W :	230.04	Pubchem ID :	15698033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.28
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.89 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	22.1 mg/ml ; 0.0959 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.09 mg/ml ; 0.00473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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