2-Oxopentanedioic acid

Introduction

CAS No. :	328-50-7	MDL No. :	MFCD00004165
Formula :	C5H6O5	Boiling Point :	-
Linear Structure Formula :	HOOCCOCH2CH2COOH	InChI Key :	KPGXRSRHYNQIFN-UHFFFAOYSA-N
M.W :	146.10	Pubchem ID :	51
Synonyms :	Alpha-Ketoglutaric acid;α-Ketoglutaric Acid;NSC 17391;α-KGA;2-oxoglutaric acid;alpha-ketoglutarate	Chemical Name :	2-Oxopentanedioic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.89
TPSA :	91.67 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.09
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.09
Solubility :	178.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.54
Solubility :	41.9 mg/ml ; 0.287 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.64
Solubility :	632.0 mg/ml ; 4.33 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	N/A
Hazard Statements:	H318	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