Ethyl 5-nitro-2,3-dihydrobenzofuran-2-carboxylate

Introduction

CAS No. :	1110727-49-5	MDL No. :	N/A
Formula :	C11H11NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAALXFOGNROGJV-UHFFFAOYSA-N
M.W :	237.21	Pubchem ID :	139034237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.31
TPSA :	81.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.642 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.11 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.12 mg/ml ; 0.00471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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

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