2-(6-Methoxybenzofuran-3-yl)acetic acid

Introduction

CAS No. :	69716-05-8	MDL No. :	MFCD02677734
Formula :	C11H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCXJFLREQGIACT-UHFFFAOYSA-N
M.W :	206.19	Pubchem ID :	736818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.25
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.694 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.483 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.13 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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