2-(Furan-2-yl)acetic acid

Introduction

CAS No. :	2745-26-8	MDL No. :	MFCD00798036
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	C4H3OCH2COOH	InChI Key :	VYSRZETUSAOIMP-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	75974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.25
TPSA :	50.44 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	14.1 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	25.5 mg/ml ; 0.203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.67 mg/ml ; 0.045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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