(R,R)-2,3-Butanediol

Identification

Generic Name
(R,R)-2,3-Butanediol
DrugBank Accession Number
DB02418
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 90.121
Monoisotopic: 90.068079564
Chemical Formula
C4H10O2
Synonyms
Not Available
External IDs
  • NSC-2164

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUbiquitin-conjugating enzyme E2 D2Not AvailableHumans
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
Adverseeffects
Improve decision support & research outcomes
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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 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
1,2-diols
Alternative Parents
Secondary alcohols / Hydrocarbon derivatives
Substituents
1,2-diol / Aliphatic acyclic compound / Hydrocarbon derivative / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butane-2,3-diol (CHEBI:75460)
Affected organisms
Not Available

Chemical Identifiers

UNII
F5IA8X9O8M
CAS number
24347-58-8
InChI Key
OWBTYPJTUOEWEK-ZXZARUISSA-N
InChI
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+
IUPAC Name
(2R,3S)-butane-2,3-diol
SMILES
C[C@@H](O)[C@H](C)O

References

General References
Not Available
KEGG Compound
C03044
PubChem Compound
220010
PubChem Substance
46506166
ChemSpider
190756
ChEBI
75460
ZINC
ZINC000012405152
PDBe Ligand
BU9
PDB Entries
3zci / 5ja2 / 6y1w

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
PropertyValueSource
boiling point (°C)77.3-77.4 °C at 1.00E+01 mm HgNot Available
Predicted Properties
PropertyValueSource
Water Solubility603.0 mg/mLALOGPS
logP-0.59ALOGPS
logP-0.38ChemAxon
logS0.83ALOGPS
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.39 m3·mol-1ChemAxon
Polarizability9.83 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.963
Blood Brain Barrier+0.7912
Caco-2 permeable-0.6533
P-glycoprotein substrateNon-substrate0.7629
P-glycoprotein inhibitor INon-inhibitor0.965
P-glycoprotein inhibitor IINon-inhibitor0.9758
Renal organic cation transporterNon-inhibitor0.9518
CYP450 2C9 substrateNon-substrate0.85
CYP450 2D6 substrateNon-substrate0.8986
CYP450 3A4 substrateNon-substrate0.7278
CYP450 1A2 substrateNon-inhibitor0.9037
CYP450 2C9 inhibitorNon-inhibitor0.8508
CYP450 2D6 inhibitorNon-inhibitor0.9468
CYP450 2C19 inhibitorNon-inhibitor0.9218
CYP450 3A4 inhibitorNon-inhibitor0.9487
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.938
Ames testNon AMES toxic0.9132
CarcinogenicityCarcinogens 0.6154
BiodegradationReady biodegradable0.6614
Rat acute toxicity1.2774 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.975
hERG inhibition (predictor II)Non-inhibitor0.9314
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
Mass Spectrum (Electron Ionization)MSsplash10-0002-9000000000-a144e602cf309966822c
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin-protein transferase activity
Specific Function
Accepts ubiquitin from the E1 complex and catalyzes its covalent attachment to other proteins. In vitro catalyzes 'Lys-48'-linked polyubiquitination. Mediates the selective degradation of short-liv...
Gene Name
UBE2D2
Uniprot ID
P62837
Uniprot Name
Ubiquitin-conjugating enzyme E2 D2
Molecular Weight
16735.06 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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. [Article]

Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:16