Sodium diethyl oxalacetate

Introduction

CAS No. :	40876-98-0	MDL No. :	MFCD00035571
Formula :	C8H11NaO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	210.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.3
TPSA :	75.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.8
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	-1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.31 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-2.54
Solubility :	0.605 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	91.7 mg/ml ; 0.437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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