1,3-Difluoro-2-iodobenzene

Introduction

CAS No. :	13697-89-7	MDL No. :	MFCD04039247
Formula :	C6H3F2I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQMXWPLTZBKNEH-UHFFFAOYSA-N
M.W :	239.99	Pubchem ID :	2782738
Synonyms :		Chemical Name :	1,3-Difluoro-2-iodobenzene

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0651 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.901 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0294 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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