Dibutyl fumarate

Introduction

CAS No. :	105-75-9	MDL No. :	MFCD00065141
Formula :	C12H20O4	Boiling Point :	-
Linear Structure Formula :	C4H9OC(O)CHCHC(O)OC4H9	InChI Key :	JBSLOWBPDRZSMB-BQYQJAHWSA-N
M.W :	228.28	Pubchem ID :	5271570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.89
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.14 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0777 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.63 mg/ml ; 0.00276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

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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