D-Treitol
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Identification
- Generic Name
- D-Treitol
- DrugBank Accession Number
- DB03278
- Background
A four-carbon sugar that is found in algae, fungi, and lichens. It is twice as sweet as sucrose and can be used as a coronary vasodilator. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 122.1198
Monoisotopic: 122.057908808 - Chemical Formula
- C4H10O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFormate acetyltransferase 1 Not Available Escherichia coli (strain K12) - 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 sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Sugar alcohols
- Alternative Parents
- Secondary alcohols / Polyols / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyol / Primary alcohol / Secondary alcohol / Sugar alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- threitol (CHEBI:42090)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UNXHWFMMPAWVPI-IMJSIDKUSA-N
- InChI
- InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
- IUPAC Name
- (2S,3S)-butane-1,2,3,4-tetrol
- SMILES
- OC[C@H](O)[C@@H](O)CO
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
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1160.0 mg/mL ALOGPS logP -2 ALOGPS logP -2.5 Chemaxon logS 0.98 ALOGPS pKa (Strongest Acidic) 13.04 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 80.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 26.48 m3·mol-1 Chemaxon Polarizability 11.62 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 + 0.6645 Blood Brain Barrier - 0.6283 Caco-2 permeable - 0.8957 P-glycoprotein substrate Non-substrate 0.6012 P-glycoprotein inhibitor I Non-inhibitor 0.9528 P-glycoprotein inhibitor II Non-inhibitor 0.9504 Renal organic cation transporter Non-inhibitor 0.9263 CYP450 2C9 substrate Non-substrate 0.8731 CYP450 2D6 substrate Non-substrate 0.8734 CYP450 3A4 substrate Non-substrate 0.7427 CYP450 1A2 substrate Non-inhibitor 0.8171 CYP450 2C9 inhibitor Non-inhibitor 0.9264 CYP450 2D6 inhibitor Non-inhibitor 0.9328 CYP450 2C19 inhibitor Non-inhibitor 0.9061 CYP450 3A4 inhibitor Non-inhibitor 0.9348 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9548 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.7872 Biodegradation Ready biodegradable 0.7865 Rat acute toxicity 1.3471 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9611 hERG inhibition (predictor II) Non-inhibitor 0.903
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-9000000000-83a8654b82fe1d2a6b5e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9100000000-ce68e223ac994952eeba Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dr-9000000000-9314f5ff7f4a2feecdc7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01pc-9000000000-b1d75d7a19522059482e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-88c969090d86eb124170 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-a914dbafce75d293c9ca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-63aab01f12b35dbfac2a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.7395723 predictedDarkChem Lite v0.1.0 [M-H]- 122.84346 predictedDeepCCS 1.0 (2019) [M+H]+ 121.9306723 predictedDarkChem Lite v0.1.0 [M+H]+ 125.90143 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.5787723 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.96477 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFormate acetyltransferase 1
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Formate c-acetyltransferase activity
- Specific Function
- Not Available
- Gene Name
- pflB
- Uniprot ID
- P09373
- Uniprot Name
- Formate acetyltransferase 1
- Molecular Weight
- 85356.555 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52