4-Methoxy-2,4-dioxobutanoic acid

Introduction

CAS No. :	13192-05-7	MDL No. :	MFCD19229811
Formula :	C5H6O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MAIRDOOJJIGWBJ-UHFFFAOYSA-N
M.W :	146.10	Pubchem ID :	128843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.41
TPSA :	80.67 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	-0.8
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	75.5 mg/ml ; 0.517 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	17.4 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.34
Solubility :	318.0 mg/ml ; 2.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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