NAV

(4r)-2-Methylpentane-2,4-Diol

Identification

Generic Name
(4r)-2-Methylpentane-2,4-Diol
DrugBank Accession Number
DB03564
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 118.1742
Monoisotopic: 118.099379692
Chemical Formula
C6H14O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UXylose isomeraseNot AvailableStreptomyces rubiginosus
U1-pyrroline-5-carboxylate dehydrogenaseNot AvailableThermus 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
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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 / 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
PubChem Compound
5288834
PubChem Substance
46507494
ChemSpider
4450911
ChEBI
44224
ZINC
ZINC000000388075
PDBe Ligand
MPD
PDB Entries
1bf6 / 1bp2 / 1byz / 1cxl / 1d3c / 1dlu / 1duv / 1e6c / 1eb8 / 1em6 …
show 2126 more

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 Solubility162.0 mg/mLALOGPS
logP0.34ALOGPS
logP-0.035Chemaxon
logS0.14ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)-2.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity32.89 m3·mol-1Chemaxon
Polarizability13.54 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9739
Blood Brain Barrier+0.9336
Caco-2 permeable+0.5453
P-glycoprotein substrateNon-substrate0.6526
P-glycoprotein inhibitor INon-inhibitor0.8714
P-glycoprotein inhibitor IINon-inhibitor0.8488
Renal organic cation transporterNon-inhibitor0.9605
CYP450 2C9 substrateNon-substrate0.8281
CYP450 2D6 substrateNon-substrate0.8542
CYP450 3A4 substrateNon-substrate0.5816
CYP450 1A2 substrateNon-inhibitor0.8399
CYP450 2C9 inhibitorNon-inhibitor0.8682
CYP450 2D6 inhibitorNon-inhibitor0.9215
CYP450 2C19 inhibitorNon-inhibitor0.7433
CYP450 3A4 inhibitorNon-inhibitor0.8973
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8886
Ames testNon AMES toxic0.8679
CarcinogenicityCarcinogens 0.682
BiodegradationNot ready biodegradable0.8101
Rat acute toxicity1.5348 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9747
hERG inhibition (predictor II)Non-inhibitor0.9363
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-MSsplash10-0a4i-9100000000-11e3ecd7d942b0763e56
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-273c77671a4b96812fe9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9600000000-31212e986de5b3099c20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-e354a518eb4a1d283fe9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7ad9112285e7ccde3fac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-fa443b89dbfef5f590db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-fd05a84323056aa3b143
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]-122.5162296
predicted
DarkChem Lite v0.1.0
[M-H]-131.70644
predicted
DeepCCS 1.0 (2019)
[M+H]+123.0299296
predicted
DarkChem Lite v0.1.0
[M+H]+134.51534
predicted
DeepCCS 1.0 (2019)
[M+Na]+122.5573296
predicted
DarkChem Lite v0.1.0
[M+Na]+143.48442
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Xylose 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
  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]
Details2. 1-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