Bis(2-ethylhexyl) maleate

Introduction

CAS No. :	142-16-5	MDL No. :	MFCD00027250
Formula :	C20H36O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROPXFXOUUANXRR-YPKPFQOOSA-N
M.W :	340.50	Pubchem ID :	5365125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.35
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.77
Log Po/w (XLOGP3) :	6.47
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	5.81
Consensus Log Po/w :	5.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00364 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.37
Solubility :	0.0000145 mg/ml ; 0.0000000427 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00334 mg/ml ; 0.00000979 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

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

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