Ethyl 2,4-dioxohexanoate

Introduction

CAS No. :	13246-52-1	MDL No. :	MFCD03265450
Formula :	C8H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JGFBKJBAYISHAG-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	61590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.25
TPSA :	60.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	19.5 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	5.01 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	6.1 mg/ml ; 0.0354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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