1-Fluoro-2-iodobenzene

Introduction

CAS No. :	348-52-7	MDL No. :	MFCD00001031
Formula :	C6H4FI	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TYHUGKGZNOULKD-UHFFFAOYSA-N
M.W :	222.00	Pubchem ID :	67673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.12
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0419 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.379 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0516 mg/ml ; 0.000232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364-P370+P378-P403+P235-P501	UN#:	3082
Hazard Statements:	H227-H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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