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Lactaldehyde

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Overview

Structure
DrugBank ID
DB03776
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Lactaldehyde
DrugBank Accession Number
DB03776
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 74.0785
Monoisotopic: 74.036779436
Chemical Formula
C3H6O2
Synonyms
  • (2s)-2-Hydroxypropanal
  • (S)-lactaldehyde
  • L-2-Hydroxypropionaldehyde
  • L-lactaldehyde
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
PathwayCategory
Pyruvate Kinase DeficiencyDisease
Pyruvate MetabolismMetabolic
Leigh SyndromeDisease
Pyruvate Dehydrogenase Complex DeficiencyDisease
Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency)Disease
Primary Hyperoxaluria II, PH2Disease
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Aliphatic acyclic compound / Alpha-hydroxyaldehyde / Hydrocarbon derivative / Organic oxide / Secondary alcohol / Short-chain aldehyde
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
lactaldehyde (CHEBI:18041)
Affected organisms
Not Available

Chemical Identifiers

UNII
BS76EN9C35
CAS number
598-35-6
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

References

General References
Not Available
Human Metabolome Database
HMDB0003052
KEGG Compound
C00424
PubChem Compound
439231
PubChem Substance
46506172
ChemSpider
388368
ChEBI
18041
ZINC
ZINC000000895226
Wikipedia
Lactaldehyde

Clinical Trials

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
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-MSsplash10-056v-9000000000-fe4416498788a968e467
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4s-9000000000-982e032907860f3fa474
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-232e1adb10587307226c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-9000000000-50b785c7dafdef8752ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9aa6ed3795f1779ae2f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-754c99f041c15edad6b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-fa65de57f7efdcc13786
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-103.0990345
predicted
DarkChem Lite v0.1.0
[M-H]-116.010895
predicted
DeepCCS 1.0 (2019)
[M+H]+103.6496345
predicted
DarkChem Lite v0.1.0
[M+H]+117.980545
predicted
DeepCCS 1.0 (2019)
[M+Na]+103.1895345
predicted
DarkChem Lite v0.1.0
[M+Na]+126.333084
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52