Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: C3FG9S37DY
CAS number: 638-18-6
InChI Key: ZQHYXNSQOIDNTL-UHFFFAOYSA-N
InChI: InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
IUPAC Name: 3-hydroxypentanedioic acid
SMILES: OC(CC(O)=O)CC(O)=O

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0000428
PubChem Compound: 181976
PubChem Substance: 46508402
ChemSpider: 158277
BindingDB: 50344960
ChEMBL: CHEMBL556937
ZINC: ZINC000002556454
PDBe Ligand: 3HG

PDB Entries

2cw6

Clinical Trials

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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	172.0 mg/mL	ALOGPS
logP	-1.2	ALOGPS
logP	-1	Chemaxon
logS	0.06	ALOGPS
pKa (Strongest Acidic)	3.52	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	94.83 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	29.5 m³·mol^-1	Chemaxon
Polarizability	12.81 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.5616
Blood Brain Barrier	+	0.8941
Caco-2 permeable	-	0.7184
P-glycoprotein substrate	Non-substrate	0.7442
P-glycoprotein inhibitor I	Non-inhibitor	0.9782
P-glycoprotein inhibitor II	Non-inhibitor	0.9532
Renal organic cation transporter	Non-inhibitor	0.9504
CYP450 2C9 substrate	Non-substrate	0.8295
CYP450 2D6 substrate	Non-substrate	0.9033
CYP450 3A4 substrate	Non-substrate	0.7513
CYP450 1A2 substrate	Non-inhibitor	0.9568
CYP450 2C9 inhibitor	Non-inhibitor	0.9553
CYP450 2D6 inhibitor	Non-inhibitor	0.9434
CYP450 2C19 inhibitor	Non-inhibitor	0.9482
CYP450 3A4 inhibitor	Non-inhibitor	0.8196
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9745
Ames test	Non AMES toxic	0.9134
Carcinogenicity	Non-carcinogens	0.681
Biodegradation	Ready biodegradable	0.918
Rat acute toxicity	1.9438 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9744
hERG inhibition (predictor II)	Non-inhibitor	0.9791

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0536-9200000000-95922095d2aa1db75f8b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-9500000000-137591469d8724204456
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfs-5900000000-bd67752f9cd4f85abe7a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-9000000000-b27c1b21fb8d7fc62e48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007c-9000000000-bd55660af83aeeece9d9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0077-9000000000-97e9c039f744429d8dfc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-f598eea31f650c53dcbd
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	127.063952	predicted	DarkChem Lite v0.1.0
[M-H]-	127.022652	predicted	DarkChem Lite v0.1.0
[M-H]-	120.04436	predicted	DeepCCS 1.0 (2019)
[M+H]+	128.606552	predicted	DarkChem Lite v0.1.0
[M+H]+	128.669052	predicted	DarkChem Lite v0.1.0
[M+H]+	123.506454	predicted	DeepCCS 1.0 (2019)
[M+Na]+	127.815052	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.986652	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.06691	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Hydroxymethylglutaryl-CoA lyase, mitochondrial

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Mitochondrial 3-hydroxymethyl-3-methylglutaryl-CoA lyase that catalyzes a cation-dependent cleavage of (S)-3-hydroxy-3-methylglutaryl-CoA into acetyl-CoA and acetoacetate, a key step in ketogenesis. Terminal step in leucine catabolism. Ketone bodies (beta-hydroxybutyrate, acetoacetate and acetone) are essential as an alternative source of energy to glucose, as lipid precursors and as regulators of metabolism
Specific Function: Hydroxymethylglutaryl-coa lyase activity
Gene Name: HMGCL
Uniprot ID: P35914
Uniprot Name: Hydroxymethylglutaryl-CoA lyase, mitochondrial
Molecular Weight: 34359.84 Da

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52

3-hydroxyglutaric acid

Identification

Structure for 3-hydroxyglutaric acid (DB04594)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets