2-Methylpentane-1,2,4-Triol
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Identification
- Generic Name
- 2-Methylpentane-1,2,4-Triol
- DrugBank Accession Number
- DB01881
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 134.1736
Monoisotopic: 134.094294314 - Chemical Formula
- C6H14O3
- 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 - 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 / Polyols / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Polyol / Primary alcohol / Secondary alcohol / Tertiary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OMXLSJPESIOAGG-WDSKDSINSA-N
- InChI
- InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1
- IUPAC Name
- (2S,4S)-2-methylpentane-1,2,4-triol
- SMILES
- [H][C@@](C)(O)C[C@](C)(O)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 1oad
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 440.0 mg/mL ALOGPS logP -0.94 ALOGPS logP -1.1 Chemaxon logS 0.52 ALOGPS pKa (Strongest Acidic) 13.98 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 34.44 m3·mol-1 Chemaxon Polarizability 14.43 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 + 0.9237 Blood Brain Barrier + 0.8267 Caco-2 permeable - 0.7054 P-glycoprotein substrate Non-substrate 0.5491 P-glycoprotein inhibitor I Non-inhibitor 0.9066 P-glycoprotein inhibitor II Non-inhibitor 0.9303 Renal organic cation transporter Non-inhibitor 0.9451 CYP450 2C9 substrate Non-substrate 0.8591 CYP450 2D6 substrate Non-substrate 0.8582 CYP450 3A4 substrate Non-substrate 0.6004 CYP450 1A2 substrate Non-inhibitor 0.7869 CYP450 2C9 inhibitor Non-inhibitor 0.8561 CYP450 2D6 inhibitor Non-inhibitor 0.9223 CYP450 2C19 inhibitor Non-inhibitor 0.8317 CYP450 3A4 inhibitor Non-inhibitor 0.8945 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9363 Ames test Non AMES toxic 0.938 Carcinogenicity Non-carcinogens 0.6727 Biodegradation Ready biodegradable 0.5094 Rat acute toxicity 0.8524 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9925 hERG inhibition (predictor II) Non-inhibitor 0.8612
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004j-9100000000-c58a6e37db9143c82857 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-b11f8816d2363ea8acd3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-8900000000-b26e2293a9a031c3fd4d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-c823247e6de51a3edf69 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052g-9000000000-caff4712a4e824a58f9e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-db7d44745ef70caa54be Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-32218f3408cc243adab6 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]- 127.6479 predictedDeepCCS 1.0 (2019) [M+H]+ 129.97548 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.348 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52