(R,R)-2,3-Butanediol
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Identification
- Generic Name
- (R,R)-2,3-Butanediol
- DrugBank Accession Number
- DB02418
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 90.121
Monoisotopic: 90.068079564 - Chemical Formula
- C4H10O2
- Synonyms
- Not Available
- External IDs
- NSC-2164
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUbiquitin-conjugating enzyme E2 D2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source boiling point (°C) 77.3-77.4 °C at 1.00E+01 mm Hg Not Available - Predicted Properties
Property Value Source Water Solubility 603.0 mg/mL ALOGPS logP -0.59 ALOGPS logP -0.38 Chemaxon logS 0.83 ALOGPS pKa (Strongest Acidic) 14.22 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 23.39 m3·mol-1 Chemaxon Polarizability 9.83 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.963 Blood Brain Barrier + 0.7912 Caco-2 permeable - 0.6533 P-glycoprotein substrate Non-substrate 0.7629 P-glycoprotein inhibitor I Non-inhibitor 0.965 P-glycoprotein inhibitor II Non-inhibitor 0.9758 Renal organic cation transporter Non-inhibitor 0.9518 CYP450 2C9 substrate Non-substrate 0.85 CYP450 2D6 substrate Non-substrate 0.8986 CYP450 3A4 substrate Non-substrate 0.7278 CYP450 1A2 substrate Non-inhibitor 0.9037 CYP450 2C9 inhibitor Non-inhibitor 0.8508 CYP450 2D6 inhibitor Non-inhibitor 0.9468 CYP450 2C19 inhibitor Non-inhibitor 0.9218 CYP450 3A4 inhibitor Non-inhibitor 0.9487 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.938 Ames test Non AMES toxic 0.9132 Carcinogenicity Carcinogens 0.6154 Biodegradation Ready biodegradable 0.6614 Rat acute toxicity 1.2774 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.975 hERG inhibition (predictor II) Non-inhibitor 0.9314
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 110.806285 predictedDarkChem Lite v0.1.0 [M-H]- 122.85769 predictedDeepCCS 1.0 (2019) [M+H]+ 111.429985 predictedDarkChem Lite v0.1.0 [M+H]+ 125.512115 predictedDeepCCS 1.0 (2019) [M+Na]+ 110.866885 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.20773 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUbiquitin-conjugating enzyme E2 D2
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 at June 13, 2005 13:24 / Updated at July 02, 2020 13:16