NAV

6-Hydroxy-6-Methyl-Heptan-3-One

Identification

Generic Name
6-Hydroxy-6-Methyl-Heptan-3-One
DrugBank Accession Number
DB03711
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 144.2114
Monoisotopic: 144.115029756
Chemical Formula
C8H16O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEpididymal-specific lipocalin-9Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Ketones / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Ketone / Organic oxide / Tertiary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
G2CVU7ZB99
CAS number
Not Available
InChI Key
FGPMBONEKHYAHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
IUPAC Name
6-hydroxy-6-methylheptan-3-one
SMILES
CCC(=O)CCC(C)(C)O

References

General References
Not Available
PubChem Compound
129891
PubChem Substance
46507771
ChemSpider
114979
PDBe Ligand
LTL
PDB Entries
1i05

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 Solubility13.5 mg/mLALOGPS
logP0.91ALOGPS
logP1.21Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)15.38Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity41.04 m3·mol-1Chemaxon
Polarizability16.86 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9786
Caco-2 permeable+0.7727
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8099
P-glycoprotein inhibitor IINon-inhibitor0.6862
Renal organic cation transporterNon-inhibitor0.9435
CYP450 2C9 substrateNon-substrate0.8367
CYP450 2D6 substrateNon-substrate0.8707
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.5754
CYP450 2C9 inhibitorNon-inhibitor0.8491
CYP450 2D6 inhibitorNon-inhibitor0.9155
CYP450 2C19 inhibitorNon-inhibitor0.9089
CYP450 3A4 inhibitorNon-inhibitor0.8742
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9227
Ames testNon AMES toxic0.9382
CarcinogenicityCarcinogens 0.5589
BiodegradationReady biodegradable0.6262
Rat acute toxicity1.8163 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9735
hERG inhibition (predictor II)Non-inhibitor0.769
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-aeaf91fe4f61c80fa623
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0629-9500000000-23ca17f6c010cabc8dce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-c91fbe7107fb0b89898a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9000000000-1086ebe36fa99a036d88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-41cab915b757b5e505ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-6343d0f952e5271d2a6a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-aba99c176c8aede72e02
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]-135.8086161
predicted
DarkChem Lite v0.1.0
[M-H]-134.072
predicted
DeepCCS 1.0 (2019)
[M+H]+136.1260161
predicted
DarkChem Lite v0.1.0
[M+H]+137.38124
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.40436
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Epididymal-specific lipocalin-9
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Not Available
Gene Name
LCN9
Uniprot ID
Q8WX39
Uniprot Name
Epididymal-specific lipocalin-9
Molecular Weight
20284.895 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

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