Ethyl 6-methoxy-3-methylbenzofuran-2-carboxylate

Introduction

CAS No. :	53724-96-2	MDL No. :	MFCD16658378
Formula :	C13H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCPIRYIAFJZJLZ-UHFFFAOYSA-N
M.W :	234.25	Pubchem ID :	12269511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.76
TPSA :	48.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0846 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0292 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.012 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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