5-Methoxy-2,3-dihydrobenzofuran-2-carboxylic acid

Introduction

CAS No. :	93885-41-7	MDL No. :	MFCD03069326
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAWZPILQQANJKM-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	22628334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.86
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.4 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.15 mg/ml ; 0.00593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.11 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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