4-(3-((5-(4-Nitrophenyl)furan-2-yl)methylene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzoic acid

Introduction

CAS No. :	328998-25-0	MDL No. :	MFCD01931282
Formula :	C28H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	478.45	Pubchem ID :	-
Synonyms :	eIF4E/eIF4G Interaction Inhibitor II	Chemical Name :	4-(3-((5-(4-Nitrophenyl)furan-2-yl)methylene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	139.18
TPSA :	116.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000304 mg/ml ; 0.000000635 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.46
Solubility :	0.0000167 mg/ml ; 0.0000000349 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.88
Solubility :	0.00000637 mg/ml ; 0.0000000133 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.07

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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