2-Methylpentane-1,2,4-Triol

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
TargetActionsOrganism
UXylose isomeraseNot AvailableStreptomyces 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
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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 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
PubChem Compound
447583
PubChem Substance
46508050
ChemSpider
394634
PDBe Ligand
MQD
PDB Entries
1oad

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility440.0 mg/mLALOGPS
logP-0.94ALOGPS
logP-1.1Chemaxon
logS0.52ALOGPS
pKa (Strongest Acidic)13.98Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity34.44 m3·mol-1Chemaxon
Polarizability14.43 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9237
Blood Brain Barrier+0.8267
Caco-2 permeable-0.7054
P-glycoprotein substrateNon-substrate0.5491
P-glycoprotein inhibitor INon-inhibitor0.9066
P-glycoprotein inhibitor IINon-inhibitor0.9303
Renal organic cation transporterNon-inhibitor0.9451
CYP450 2C9 substrateNon-substrate0.8591
CYP450 2D6 substrateNon-substrate0.8582
CYP450 3A4 substrateNon-substrate0.6004
CYP450 1A2 substrateNon-inhibitor0.7869
CYP450 2C9 inhibitorNon-inhibitor0.8561
CYP450 2D6 inhibitorNon-inhibitor0.9223
CYP450 2C19 inhibitorNon-inhibitor0.8317
CYP450 3A4 inhibitorNon-inhibitor0.8945
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9363
Ames testNon AMES toxic0.938
CarcinogenicityNon-carcinogens0.6727
BiodegradationReady biodegradable0.5094
Rat acute toxicity0.8524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9925
hERG inhibition (predictor II)Non-inhibitor0.8612
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-MSsplash10-004j-9100000000-c58a6e37db9143c82857
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-b11f8816d2363ea8acd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-8900000000-b26e2293a9a031c3fd4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c823247e6de51a3edf69
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052g-9000000000-caff4712a4e824a58f9e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-db7d44745ef70caa54be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-32218f3408cc243adab6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.6479
predicted
DeepCCS 1.0 (2019)
[M+H]+129.97548
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.348
predicted
DeepCCS 1.0 (2019)

Targets

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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
  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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52