Ethyl 6-methoxybenzofuran-2-carboxylate

Introduction

CAS No. :	50551-57-0	MDL No. :	MFCD14279719
Formula :	C12H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBJGXQIHVLKHCT-UHFFFAOYSA-N
M.W :	220.22	Pubchem ID :	11830962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.79
TPSA :	48.67 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.121 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0432 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0275 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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