Lactaldehyde

Identification

Name
Lactaldehyde
Accession Number
DB03776  (EXPT00138)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (2s)-2-Hydroxypropanal
  • (S)-lactaldehyde
  • L-2-Hydroxypropionaldehyde
  • L-lactaldehyde
Categories
Not Available
UNII
Not Available
CAS number
598-35-6
Weight
Average: 74.0785
Monoisotopic: 74.036779436
Chemical Formula
C3H6O2
InChI Key
BSABBBMNWQWLLU-VKHMYHEASA-N
InChI
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1
IUPAC Name
(2S)-2-hydroxypropanal
SMILES
[H]C(=O)[C@H](C)O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency)Disease
Pyruvate Dehydrogenase Complex DeficiencyDisease
Primary Hyperoxaluria II, PH2Disease
Pyruvate MetabolismMetabolic
Pyruvate Kinase DeficiencyDisease
Leigh SyndromeDisease
Pyruvate MetabolismMetabolic
Pyruvate MetabolismMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0003052
KEGG Compound
C00424
PubChem Compound
439231
PubChem Substance
46506172
ChemSpider
388368
ChEBI
18041
Wikipedia
Lactaldehyde

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility658.0 mg/mLALOGPS
logP-1ALOGPS
logP-0.63ChemAxon
logS0.95ALOGPS
pKa (Strongest Acidic)14.01ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.91 m3·mol-1ChemAxon
Polarizability7.16 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.9512
Caco-2 permeable+0.5284
P-glycoprotein substrateNon-substrate0.8253
P-glycoprotein inhibitor INon-inhibitor0.9444
P-glycoprotein inhibitor IINon-inhibitor0.9285
Renal organic cation transporterNon-inhibitor0.9334
CYP450 2C9 substrateNon-substrate0.7862
CYP450 2D6 substrateNon-substrate0.9346
CYP450 3A4 substrateNon-substrate0.7596
CYP450 1A2 substrateNon-inhibitor0.9067
CYP450 2C9 inhibitorNon-inhibitor0.9588
CYP450 2D6 inhibitorNon-inhibitor0.9659
CYP450 2C19 inhibitorNon-inhibitor0.95
CYP450 3A4 inhibitorNon-inhibitor0.9781
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9689
Ames testNon AMES toxic0.7994
CarcinogenicityCarcinogens 0.627
BiodegradationReady biodegradable0.9141
Rat acute toxicity1.5529 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.979
hERG inhibition (predictor II)Non-inhibitor0.9685
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-1aa2338222aff31e5e0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-c450e557b2fe7c5dc5a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9000000000-dceca37df952939d1084
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-cd6930d73efb436bc0ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-97d1b594dd3b1d9b08b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-90fa8913085480b29a8a

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alpha-hydroxyaldehydes
Alternative Parents
Secondary alcohols / Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Alpha-hydroxyaldehyde / Secondary alcohol / Organic oxide / Hydrocarbon derivative / Short-chain aldehyde / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
lactaldehyde (CHEBI:18041)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:44