2,4-Diiodo-6-nitroaniline

Introduction

CAS No. :	116529-49-8	MDL No. :	MFCD03931845
Formula :	C6H4I2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVWFXGGTHGLHSU-UHFFFAOYSA-N
M.W :	389.92	Pubchem ID :	4086158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.1
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0155 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.09
Solubility :	0.0317 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.22 mg/ml ; 0.000564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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