Dimethyl fumarate

Introduction

CAS No. :	624-49-7	MDL No. :	MFCD00064438
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	HC(COOCH3)CHCOOCH3	InChI Key :	LDCRTTXIJACKKU-ONEGZZNKSA-N
M.W :	144.13	Pubchem ID :	637568
Synonyms :	NSC 25942;trans-Butenedioic Acid dimethyl ester;DMF;NSC 167432

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.05
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	35.5 mg/ml ; 0.247 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	18.8 mg/ml ; 0.131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	115.0 mg/ml ; 0.796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P270-P261-P264-P271-P272-P280-P304+P340-P302+P352-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H303-H312-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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