4296-15-5|1-Iodo-2-methoxyethane

Introduction

CAS No. :	4296-15-5	MDL No. :	MFCD07644549
Formula :	C3H7IO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZCAORBAQHOJQI-UHFFFAOYSA-N
M.W :	185.99	Pubchem ID :	79136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.58
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.62 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	20.0 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.17 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P270-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1992
Hazard Statements:	H226-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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