Methyl 4-oxotetrahydrofuran-2-carboxylate

Introduction

CAS No. :	98136-12-0	MDL No. :	MFCD24698451
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUHVSNZGUSYYOW-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	45090037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.41
TPSA :	52.6 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	65.4 mg/ml ; 0.454 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	84.8 mg/ml ; 0.588 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	52.2 mg/ml ; 0.362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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