2-(Carboxymethyl)-5-oxotetrahydrofuran-2-carboxylic acid

Introduction

CAS No. :	91912-46-8	MDL No. :	MFCD00057274
Formula :	C7H8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMWCVXXCFOTHGM-UHFFFAOYSA-N
M.W :	188.14	Pubchem ID :	13871910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.52
TPSA :	100.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	103.0 mg/ml ; 0.549 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	32.1 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	325.0 mg/ml ; 1.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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