General Information

Chemical nameD,L-Threonine
CAS number80-68-2
Flavouring typesubstances
FL No.17.021
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID205
IUPAC Name2-amino-3-hydroxybutanoic acid
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
InChI KeyAYFVYJQAPQTCCC-UHFFFAOYSA-N
Canonical SMILESCC(C(C(=O)O)N)O
Molecular FormulaC4H9NO3
Wikipediaallothreonine

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight119.12
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity93.3
CACTVS Substructure Key Fingerprint A A A D c c B i M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A Q C A A A C D z h g A Y C C A B A A g A I A A C Q C A A A A A A A A A A A A I G A A A A C E B Q A A A A A Q A A F M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area83.6
Monoisotopic Mass119.058
Exact Mass119.058
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


Food Additives Biosynthesis/Degradation


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.6054
Human Intestinal AbsorptionHIA+0.9390
Caco-2 PermeabilityCaco2-0.9009
P-glycoprotein SubstrateNon-substrate0.7827
P-glycoprotein InhibitorNon-inhibitor0.9851
Non-inhibitor0.9902
Renal Organic Cation TransporterNon-inhibitor0.9634
Distribution
Subcellular localizationLysosome0.5120
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8233
CYP450 2D6 SubstrateNon-substrate0.8832
CYP450 3A4 SubstrateNon-substrate0.8021
CYP450 1A2 InhibitorNon-inhibitor0.8694
CYP450 2C9 InhibitorNon-inhibitor0.9362
CYP450 2D6 InhibitorNon-inhibitor0.9529
CYP450 2C19 InhibitorNon-inhibitor0.9119
CYP450 3A4 InhibitorNon-inhibitor0.8683
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9806
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9902
Non-inhibitor0.9826
AMES ToxicityNon AMES toxic0.9538
CarcinogensNon-carcinogens0.6811
Fish ToxicityLow FHMT0.8845
Tetrahymena Pyriformis ToxicityLow TPT0.9762
Honey Bee ToxicityHigh HBT0.5126
BiodegradationReady biodegradable0.8440
Acute Oral ToxicityIII0.6586
Carcinogenicity (Three-class)Non-required0.7169

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.0275LogS
Caco-2 Permeability-0.1985LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.2108LD50, mol/kg
Fish Toxicity3.3001pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.4752pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassAmino acids, peptides, and analogues
Intermediate Tree NodesAmino acids and derivatives - Alpha amino acids and derivatives
Direct ParentAlpha amino acids
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsAlpha-amino acid - Beta-hydroxy acid - Short-chain hydroxy acid - Hydroxy acid - Fatty acid - Amino acid - Secondary alcohol - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

From ClassyFire