Identification
Name(4r)-2-Methylpentane-2,4-Diol
Accession NumberDB03564  (EXPT02231)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 118.1742
Monoisotopic: 118.099379692
Chemical FormulaC6H14O2
InChI KeySVTBMSDMJJWYQN-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[[email protected]](O)CC(C)(C)O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Xylose isomeraseProteinunknownNot AvailableStreptomyces rubiginosusP24300 details
1-pyrroline-5-carboxylate dehydrogenaseProteinunknownNot AvailableThermus thermophilusP83849 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentTertiary alcohols
Alternative ParentsSecondary alcohols / Hydrocarbon derivatives
SubstituentsTertiary alcohol / Secondary alcohol / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsglycol (CHEBI:44224 )

Targets

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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
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 on June 13, 2005 07:24 / Updated on September 01, 2017 11:06