(E)-4-methoxy-4-oxobut-2-enoic acid

Introduction

CAS No. :	2756-87-8	MDL No. :	MFCD00063174
Formula :	C5H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKHAVTQWNUWKEO-NSCUHMNNSA-N
M.W :	130.10	Pubchem ID :	5369209
Synonyms :	Fumaric Acid monomethyl ester;MMF;Methyl hydrogen fumarate	Chemical Name :	(E)-4-methoxy-4-oxobut-2-enoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.73
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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	54.3 mg/ml ; 0.418 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	22.0 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.62
Solubility :	539.0 mg/ml ; 4.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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