Sodium (R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate

Introduction

CAS No. :	828934-41-4	MDL No. :	MFCD07787411
Formula :	C15H18ClNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPACBEVZENYWOL-XFULWGLBSA-M
M.W :	320.74	Pubchem ID :	57345784
Synonyms :	(R)-(+)-Etomoxir Sodium;(+)-Etomoxir (sodium salt);(R)-(+)-Etomoxir;(R)-(+)-Etomoxir sodium salt	Chemical Name :	Sodium (R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.24
TPSA :	61.89 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.33
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0647 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.00893 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00479 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine