4-Methoxy-4-oxobutanoic acid

Introduction

CAS No. :	3878-55-5	MDL No. :	MFCD00002788
Formula :	C5H8O4	Boiling Point :	-
Linear Structure Formula :	C2H4COOHCOOCH3	InChI Key :	JDRMYOQETPMYQX-UHFFFAOYSA-N
M.W :	132.11	Pubchem ID :	77487
Synonyms :		Chemical Name :	4-Methoxy-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.21
TPSA :	63.6 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	51.7 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	16.3 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	104.0 mg/ml ; 0.785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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