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2,6-Dimethyl-7-Octen-2-Ol

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Overview

Structure
DrugBank ID
DB02273
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
2,6-Dimethyl-7-Octen-2-Ol
DrugBank Accession Number
DB02273
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 156.2652
Monoisotopic: 156.151415262
Chemical Formula
C10H20O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Tertiary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
46L1B02ND9
CAS number
18479-58-8
InChI Key
XSNQECSCDATQEL-SECBINFHSA-N
InChI
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1
IUPAC Name
(6S)-2,6-dimethyloct-7-en-2-ol
SMILES
C[C@@H](CCCC(C)(C)O)C=C

References

General References
Not Available
PubChem Compound
1712076
PubChem Substance
46507697
ChemSpider
1361565
ZINC
ZINC000002017307
PDBe Ligand
DHM

Clinical Trials

Clinical Trials
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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 Solubility0.102 mg/mLALOGPS
logP3.3ALOGPS
logP2.82Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)18.53Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity49.59 m3·mol-1Chemaxon
Polarizability19.92 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9648
Blood Brain Barrier+0.9915
Caco-2 permeable+0.7493
P-glycoprotein substrateNon-substrate0.5385
P-glycoprotein inhibitor INon-inhibitor0.7899
P-glycoprotein inhibitor IINon-inhibitor0.7737
Renal organic cation transporterNon-inhibitor0.9055
CYP450 2C9 substrateNon-substrate0.789
CYP450 2D6 substrateNon-substrate0.8421
CYP450 3A4 substrateSubstrate0.5584
CYP450 1A2 substrateNon-inhibitor0.6117
CYP450 2C9 inhibitorNon-inhibitor0.8316
CYP450 2D6 inhibitorNon-inhibitor0.945
CYP450 2C19 inhibitorNon-inhibitor0.7889
CYP450 3A4 inhibitorNon-inhibitor0.8729
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8341
Ames testNon AMES toxic0.9096
CarcinogenicityNon-carcinogens0.542
BiodegradationNot ready biodegradable0.8069
Rat acute toxicity1.6694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9485
hERG inhibition (predictor II)Non-inhibitor0.896
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-9200000000-fc70ebe88661352faeae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-9100000000-5ca90e4051d42cdcc4ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-a9d34e3bc0fb909e5fec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-afccb4cf46f6a6a3bbba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-b74ff698163fcf6a990c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9300000000-e57da53a36fbc163a48b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-067l-9000000000-4845ce2ad60d5a15e187
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]-137.50404
predicted
DeepCCS 1.0 (2019)
[M+H]+140.42934
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.66269
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14