1,2-Difluoro-4,5-diiodobenzene

Introduction

CAS No. :	210567-10-5	MDL No. :	MFCD24038778
Formula :	C6H2F2I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMGKLXVKENKSHO-UHFFFAOYSA-N
M.W :	365.89	Pubchem ID :	57443622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	51.79
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00718 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.1
Solubility :	0.291 mg/ml ; 0.000794 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00573 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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