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Identification
NameD-Tyrosine
Accession NumberDB03839  (EXPT01295)
Typesmall molecule
Groupsexperimental
Description

A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number556-02-5
WeightAverage: 181.1885
Monoisotopic: 181.073893223
Chemical FormulaC9H11NO3
InChI KeyInChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N
InChI
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILES
N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassPhenylpropanoic Acids
SubclassNot Available
Direct parentPhenylpropanoic Acids
Alternative parentsAlpha Amino Acids and Derivatives; Amphetamines and Derivatives; Phenols and Derivatives; Amino Fatty Acids; Polyols; Enolates; Carboxylic Acids; Polyamines; Enols; Monoalkylamines
Substituentsphenol derivative; benzene; polyol; carboxylic acid derivative; polyamine; carboxylic acid; enol; enolate; amine; primary aliphatic amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9821
Blood Brain Barrier - 0.876
Caco-2 permeable - 0.618
P-glycoprotein substrate Non-substrate 0.6478
P-glycoprotein inhibitor I Non-inhibitor 0.9925
P-glycoprotein inhibitor II Non-inhibitor 0.9937
Renal organic cation transporter Non-inhibitor 0.9126
CYP450 2C9 substrate Non-substrate 0.8458
CYP450 2D6 substrate Non-substrate 0.7971
CYP450 3A4 substrate Non-substrate 0.7817
CYP450 1A2 substrate Non-inhibitor 0.9649
CYP450 2C9 substrate Non-inhibitor 0.9862
CYP450 2D6 substrate Non-inhibitor 0.976
CYP450 2C19 substrate Non-inhibitor 0.9324
CYP450 3A4 substrate Non-inhibitor 0.9128
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9807
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.9118
Biodegradation Ready biodegradable 0.763
Rat acute toxicity 2.2474 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.969
hERG inhibition (predictor II) Non-inhibitor 0.9692
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
water solubility453 mg/L (at 25 °C)CRC HANDBOOK
Predicted Properties
PropertyValueSource
water solubility7.67e+00 g/lALOGPS
logP-2.4ALOGPS
logP-1.5ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)2ChemAxon
pKa (strongest basic)9.19ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area83.55ChemAxon
rotatable bond count3ChemAxon
refractivity47.1ChemAxon
polarizability18.2ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC06420
PubChem Compound6057
PubChem Substance46504669
ChEBI28479
ChEMBL
HETDTY
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Monocarboxylate transporter 10

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Monocarboxylate transporter 10 Q8TF71 Details

References:

  1. Kim DK, Kanai Y, Chairoungdua A, Matsuo H, Cha SH, Endou H: Expression cloning of a Na+-independent aromatic amino acid transporter with structural similarity to H+/monocarboxylate transporters. J Biol Chem. 2001 May 18;276(20):17221-8. Epub 2001 Feb 20. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22