5-Methoxybenzofuran-2-carboxylic acid

Introduction

CAS No. :	10242-08-7	MDL No. :	MFCD00079771
Formula :	C10H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZELWEMGWISCTP-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	288638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.67
TPSA :	59.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.257 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.102 mg/ml ; 0.000532 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.311 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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