D-alpha-Hydroxyglutaric Acid Disodium

Introduction

CAS No. :	103404-90-6	MDL No. :
Formula :	C5H6Na2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	192.08	Pubchem ID :	-
Synonyms :	Disodium (R)-2-hydroxyglutarate;D-2-HG;MDK4906;D-2-Hydroxyglutaric Acid;D-α-Hydroxyglutaric Acid (sodium salt)	Chemical Name :	D-alpha-Hydroxyglutaric Acid Disodium

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.97
TPSA :	100.49 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-17.68
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	-3.37
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.95
Consensus Log Po/w :	-4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	134.0 mg/ml ; 0.699 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	42.5 mg/ml ; 0.221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.11
Solubility :	2470.0 mg/ml ; 12.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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