(4r)-2-Methylpentane-2,4-Diol
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Identification
- Generic Name
- (4r)-2-Methylpentane-2,4-Diol
- DrugBank Accession Number
- DB03564
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 118.1742
Monoisotopic: 118.099379692 - Chemical Formula
- C6H14O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UXylose isomerase Not Available Streptomyces rubiginosus U1-pyrroline-5-carboxylate dehydrogenase Not Available Thermus thermophilus - 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 tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Tertiary alcohols
- Alternative Parents
- Secondary alcohols / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Secondary alcohol / Tertiary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- glycol (CHEBI:44224)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SVTBMSDMJJWYQN-YFKPBYRVSA-N
- InChI
- InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
- IUPAC Name
- (4S)-2-methylpentane-2,4-diol
- SMILES
- C[C@H](O)CC(C)(C)O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1bf6 / 1bp2 / 1byz / 1cxl / 1d3c / 1dlu / 1duv / 1e6c / 1eb8 / 1em6 … show 2126 more
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 162.0 mg/mL ALOGPS logP 0.34 ALOGPS logP -0.035 Chemaxon logS 0.14 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.5 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 2 Chemaxon Refractivity 32.89 m3·mol-1 Chemaxon Polarizability 13.54 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 + 0.9739 Blood Brain Barrier + 0.9336 Caco-2 permeable + 0.5453 P-glycoprotein substrate Non-substrate 0.6526 P-glycoprotein inhibitor I Non-inhibitor 0.8714 P-glycoprotein inhibitor II Non-inhibitor 0.8488 Renal organic cation transporter Non-inhibitor 0.9605 CYP450 2C9 substrate Non-substrate 0.8281 CYP450 2D6 substrate Non-substrate 0.8542 CYP450 3A4 substrate Non-substrate 0.5816 CYP450 1A2 substrate Non-inhibitor 0.8399 CYP450 2C9 inhibitor Non-inhibitor 0.8682 CYP450 2D6 inhibitor Non-inhibitor 0.9215 CYP450 2C19 inhibitor Non-inhibitor 0.7433 CYP450 3A4 inhibitor Non-inhibitor 0.8973 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8886 Ames test Non AMES toxic 0.8679 Carcinogenicity Carcinogens 0.682 Biodegradation Not ready biodegradable 0.8101 Rat acute toxicity 1.5348 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9747 hERG inhibition (predictor II) Non-inhibitor 0.9363
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9100000000-11e3ecd7d942b0763e56 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-273c77671a4b96812fe9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-9600000000-31212e986de5b3099c20 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-e354a518eb4a1d283fe9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-7ad9112285e7ccde3fac Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-fa443b89dbfef5f590db Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-fd05a84323056aa3b143 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]- 122.5162296 predictedDarkChem Lite v0.1.0 [M-H]- 131.70644 predictedDeepCCS 1.0 (2019) [M+H]+ 123.0299296 predictedDarkChem Lite v0.1.0 [M+H]+ 134.51534 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.5573296 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.48442 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsXylose isomerase
- Kind
- Protein
- Organism
- Streptomyces rubiginosus
- Pharmacological action
- Unknown
- General Function
- Xylose isomerase activity
- Specific Function
- Involved in D-xylose catabolism.
- Gene Name
- xylA
- Uniprot ID
- P24300
- Uniprot Name
- Xylose isomerase
- Molecular Weight
- 43226.915 Da
References
2. Details1-pyrroline-5-carboxylate dehydrogenase
- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on the aldehyde or oxo group of donors, nad or nadp as acceptor
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P83849
- Uniprot Name
- 1-pyrroline-5-carboxylate dehydrogenase
- Molecular Weight
- 57044.765 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52