(S)-atrolactic acid

Identification

Generic Name
(S)-atrolactic acid
DrugBank Accession Number
DB07381
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 166.1739
Monoisotopic: 166.062994186
Chemical Formula
C9H10O3
Synonyms
  • (S)-(+)-Atrolactic acid
  • (S)-2-Hydroxy-2-phenylpropanoic acid
  • (S)-2-Phenyllactic acid
  • (S)-atrolactic acid

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMandelate racemaseNot AvailablePseudomonas putida
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
Medicalerrors
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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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Alpha hydroxy acids and derivatives / Tertiary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Aromatic alcohols
Substituents
Alcohol / Alpha-hydroxy acid / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxy acid / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
atrolactic acid (CHEBI:40741)
Affected organisms
Not Available

Chemical Identifiers

UNII
22Y6G519RU
CAS number
13113-71-8
InChI Key
NWCHELUCVWSRRS-VIFPVBQESA-N
InChI
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
IUPAC Name
(2S)-2-hydroxy-2-phenylpropanoic acid
SMILES
CC(O)(C(O)=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
445144
PubChem Substance
99443852
ChemSpider
392870
ChEBI
40741
ZINC
ZINC000000161958
PDBe Ligand
APG
PDB Entries
1dtn / 1mdr / 1mns / 1mra / 5rut

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 Solubility19.7 mg/mLALOGPS
logP1.07ALOGPS
logP1.33ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)3.81ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.42 m3·mol-1ChemAxon
Polarizability16.54 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9716
Blood Brain Barrier+0.7278
Caco-2 permeable+0.5332
P-glycoprotein substrateNon-substrate0.5819
P-glycoprotein inhibitor INon-inhibitor0.9745
P-glycoprotein inhibitor IINon-inhibitor0.9841
Renal organic cation transporterNon-inhibitor0.9354
CYP450 2C9 substrateNon-substrate0.8034
CYP450 2D6 substrateNon-substrate0.9405
CYP450 3A4 substrateNon-substrate0.702
CYP450 1A2 substrateNon-inhibitor0.9558
CYP450 2C9 inhibitorNon-inhibitor0.5598
CYP450 2D6 inhibitorNon-inhibitor0.9701
CYP450 2C19 inhibitorNon-inhibitor0.9765
CYP450 3A4 inhibitorNon-inhibitor0.9486
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9717
Ames testNon AMES toxic0.953
CarcinogenicityNon-carcinogens0.6959
BiodegradationNot ready biodegradable0.6917
Rat acute toxicity1.7991 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.994
hERG inhibition (predictor II)Non-inhibitor0.9506
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

Targets

Drugtargets
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Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
mdlA
Uniprot ID
P11444
Uniprot Name
Mandelate racemase
Molecular Weight
38564.39 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 21:21 / Updated on June 12, 2020 16:52