1-Iodo-2-(2-iodoethoxy)ethane

Introduction

CAS No. :	34270-90-1	MDL No. :	MFCD00092250
Formula :	C4H8I2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWYDQETVMJZUOJ-UHFFFAOYSA-N
M.W :	325.91	Pubchem ID :	3430779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.35
TPSA :	9.23 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.298 mg/ml ; 0.000913 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	2.46 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.25 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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