5-Methoxy-4-oxo-4H-pyran-2-carboxylic acid

Introduction

CAS No. :	1199-60-6	MDL No. :	MFCD11007758
Formula :	C7H6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQYYVBCIIMRLDL-UHFFFAOYSA-N
M.W :	170.12	Pubchem ID :	11992679
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.43
TPSA :	76.74 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	11.8 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	10.6 mg/ml ; 0.0625 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	6.31 mg/ml ; 0.0371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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