(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid

Identification

Name
(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid
Accession Number
DB04228  (EXPT01095)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
J516.528H
Categories
Not Available
UNII
CF5G2G268A
CAS number
Not Available
Weight
Average: 183.1614
Monoisotopic: 183.053157781
Chemical Formula
C8H9NO4
InChI Key
HOOWCUZPEFNHDT-ZETCQYMHSA-N
InChI
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
IUPAC Name
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid
SMILES
N[[email protected]](C(O)=O)C1=CC(O)=CC(O)=C1

Pharmacology

Indication
Not Available
Structured Indications
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
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C12026
PubChem Compound
443586
PubChem Substance
46504565
ChemSpider
391750
BindingDB
50079183
ChEBI
75204
ChEMBL
CHEMBL39221
HET
3FG
PDB Entries
1aa5 / 1c0q / 1c0r / 1fvm / 1gac / 1ghg / 1go6 / 1hh3 / 1hha / 1hhc
show 24 more

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 Solubility8.09 mg/mLALOGPS
logP-2.4ALOGPS
logP-2.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.37ChemAxon
pKa (Strongest Basic)8.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.78 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.32 m3·mol-1ChemAxon
Polarizability17.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8715
Blood Brain Barrier-0.8976
Caco-2 permeable-0.7887
P-glycoprotein substrateNon-substrate0.7357
P-glycoprotein inhibitor INon-inhibitor0.9945
P-glycoprotein inhibitor IINon-inhibitor0.9961
Renal organic cation transporterNon-inhibitor0.9417
CYP450 2C9 substrateNon-substrate0.8403
CYP450 2D6 substrateNon-substrate0.8608
CYP450 3A4 substrateNon-substrate0.769
CYP450 1A2 substrateNon-inhibitor0.5523
CYP450 2C9 inhibitorNon-inhibitor0.9503
CYP450 2D6 inhibitorNon-inhibitor0.9547
CYP450 2C19 inhibitorNon-inhibitor0.5835
CYP450 3A4 inhibitorInhibitor0.5442
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9729
Ames testNon AMES toxic0.9595
CarcinogenicityNon-carcinogens0.8998
BiodegradationReady biodegradable0.8273
Rat acute toxicity1.5977 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9795
hERG inhibition (predictor II)Non-inhibitor0.9823
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Resorcinols / Aralkylamines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides
show 3 more
Substituents
L-alpha-amino acid / Resorcinol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Amino acid / Monocarboxylic acid or derivatives
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, resorcinols (CHEBI:29474)

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:39