Ethyl 5-nitrobenzofuran-2-carboxylate

Introduction

CAS No. :	69604-00-8	MDL No. :	MFCD00275272
Formula :	C11H9NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATHBGWVHAWGMAL-UHFFFAOYSA-N
M.W :	235.19	Pubchem ID :	1382954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.12
TPSA :	85.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.135 mg/ml ; 0.000575 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.011 mg/ml ; 0.0000467 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.164 mg/ml ; 0.000698 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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