1-Fluoro-2-iodoethane

Introduction

CAS No. :	762-51-6	MDL No. :	MFCD00748131
Formula :	C2H4FI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVYJIIRJQDEGBR-UHFFFAOYSA-N
M.W :	173.96	Pubchem ID :	69804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.74
TPSA :	0.0 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.14 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	8.83 mg/ml ; 0.0508 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.12 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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