N-(4-Iodophenyl)-5-nitrofuran-2-carboxamide

Introduction

CAS No. :	314054-00-7	MDL No. :
Formula :	C11H7IN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBIKQXOZLBLMKI-UHFFFAOYSA-N
M.W :	358.09	Pubchem ID :	1103958
Synonyms :		Chemical Name :	N-(4-Iodophenyl)-5-nitrofuran-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.46
TPSA :	88.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0272 mg/ml ; 0.0000759 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0118 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0138 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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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