Sodium (E)-4-(octadecyloxy)-4-oxobut-2-enoate

Introduction

CAS No. :	4070-80-8	MDL No. :	MFCD07782099
Formula :	C22H39NaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	390.53	Pubchem ID :	-
Synonyms :	Sodium 2-octadecylfumarate	Chemical Name :	Sodium (E)-4-(octadecyloxy)-4-oxobut-2-enoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	20
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.51
TPSA :	66.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.15
Log Po/w (XLOGP3) :	8.6
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	4.45
Log Po/w (SILICOS-IT) :	6.88
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.36
Solubility :	0.000171 mg/ml ; 0.000000437 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.87
Solubility :	0.0000000526 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.00022 mg/ml ; 0.000000564 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

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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