Ethyl 5-aminobenzofuran-2-carboxylate

Introduction

CAS No. :	174775-48-5	MDL No. :	MFCD08275091
Formula :	C11H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFFLLDHEEWSHQG-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	9837138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.7
TPSA :	65.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.289 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0845 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0789 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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