NAV

L-Threoninol

Identification

Generic Name
L-Threoninol
DrugBank Accession Number
DB01724
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 105.1356
Monoisotopic: 105.078978601
Chemical Formula
C4H11NO2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

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 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Secondary alcohols / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary alcohol / Primary aliphatic amine / Primary amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
A16V466XOD
CAS number
3228-51-1
InChI Key
MUVQIIBPDFTEKM-QWWZWVQMSA-N
InChI
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1
IUPAC Name
(2R,3R)-2-aminobutane-1,3-diol
SMILES
C[C@@H](O)[C@H](N)CO

References

General References
Not Available
PubChem Compound
2033049
PubChem Substance
46506406
ChemSpider
1534111
ZINC
ZINC000002436826
PDBe Ligand
THO
PDB Entries
1soc / 2soc / 7t11 / 7yae

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility805.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.5Chemaxon
logS0.88ALOGPS
pKa (Strongest Acidic)14.64Chemaxon
pKa (Strongest Basic)9.3Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity26.59 m3·mol-1Chemaxon
Polarizability11.14 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9871
Blood Brain Barrier-0.5625
Caco-2 permeable-0.7255
P-glycoprotein substrateNon-substrate0.6661
P-glycoprotein inhibitor INon-inhibitor0.9601
P-glycoprotein inhibitor IINon-inhibitor0.9713
Renal organic cation transporterNon-inhibitor0.8984
CYP450 2C9 substrateNon-substrate0.8262
CYP450 2D6 substrateNon-substrate0.7365
CYP450 3A4 substrateNon-substrate0.7959
CYP450 1A2 substrateNon-inhibitor0.773
CYP450 2C9 inhibitorNon-inhibitor0.9527
CYP450 2D6 inhibitorNon-inhibitor0.7571
CYP450 2C19 inhibitorNon-inhibitor0.9371
CYP450 3A4 inhibitorNon-inhibitor0.9407
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9625
Ames testNon AMES toxic0.7934
CarcinogenicityNon-carcinogens0.7473
BiodegradationReady biodegradable0.8806
Rat acute toxicity1.1268 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.964
hERG inhibition (predictor II)Non-inhibitor0.9556
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-MSsplash10-03ea-9000000000-557ff368236e90172dc7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-9200000000-ad8221f2226d64a92cc7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-dfbf7ee59c844d25a87f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-5900000000-40f34c7fdcbf3aa9c808
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ba-9000000000-9bc5a65324eb5007b510
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-b31f9c9f482e9cdbe62c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c5d6aab5fecd50d268c1
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]-115.7651639
predicted
DarkChem Lite v0.1.0
[M-H]-124.12016
predicted
DeepCCS 1.0 (2019)
[M+H]+116.9325639
predicted
DarkChem Lite v0.1.0
[M+H]+126.062996
predicted
DeepCCS 1.0 (2019)
[M+Na]+116.0484639
predicted
DarkChem Lite v0.1.0
[M+Na]+132.77168
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51