NAV

3,7,11,15-tetramethyl-hexadecan-1-ol

Identification

Generic Name
3,7,11,15-tetramethyl-hexadecan-1-ol
DrugBank Accession Number
DB01637
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 298.5469
Monoisotopic: 298.323565966
Chemical Formula
C20H42O
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

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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Diterpenoids
Direct Parent
Acyclic diterpenoids
Alternative Parents
Long-chain fatty alcohols / Primary alcohols / Hydrocarbon derivatives
Substituents
Acyclic diterpenoid / Alcohol / Aliphatic acyclic compound / Fatty acyl / Fatty alcohol / Hydrocarbon derivative / Long chain fatty alcohol / Organic oxygen compound / Organooxygen compound / Primary 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
AJAKLDUGVSKVDG-UFYCRDLUSA-N
InChI
InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1
IUPAC Name
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
SMILES
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO

References

General References
Not Available
PubChem Compound
444637
PubChem Substance
46504960
ChemSpider
392512
ZINC
ZINC000005962605
PDBe Ligand
ARC
PDB Entries
1brr

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 Solubility2.31e-05 mg/mLALOGPS
logP8.18ALOGPS
logP7.29Chemaxon
logS-7.1ALOGPS
pKa (Strongest Acidic)17.11Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity95.54 m3·mol-1Chemaxon
Polarizability41.01 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9776
Blood Brain Barrier+0.9746
Caco-2 permeable+0.7124
P-glycoprotein substrateNon-substrate0.6429
P-glycoprotein inhibitor INon-inhibitor0.9293
P-glycoprotein inhibitor IINon-inhibitor0.8402
Renal organic cation transporterNon-inhibitor0.8762
CYP450 2C9 substrateNon-substrate0.7695
CYP450 2D6 substrateNon-substrate0.8073
CYP450 3A4 substrateNon-substrate0.5889
CYP450 1A2 substrateNon-inhibitor0.8454
CYP450 2C9 inhibitorNon-inhibitor0.9164
CYP450 2D6 inhibitorNon-inhibitor0.9492
CYP450 2C19 inhibitorNon-inhibitor0.9394
CYP450 3A4 inhibitorNon-inhibitor0.9409
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9405
Ames testNon AMES toxic0.9666
CarcinogenicityCarcinogens 0.5245
BiodegradationReady biodegradable0.6248
Rat acute toxicity1.5320 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8845
hERG inhibition (predictor II)Non-inhibitor0.7672
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-MSsplash10-053u-6890000000-901365f6c636dccec8fb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003s-4290000000-f2d6fd5b392c807e86e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-e2356d614092825b65b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0090000000-a8e360f74cafa34991e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abj-9430000000-2abb82f7aa7192eb9e54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-0290000000-42ad093f455850ce92dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-f262f0afa269e51e0077
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]-207.0597319
predicted
DarkChem Lite v0.1.0
[M-H]-183.68715
predicted
DeepCCS 1.0 (2019)
[M+H]+207.4637319
predicted
DarkChem Lite v0.1.0
[M+H]+186.04515
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.7747319
predicted
DarkChem Lite v0.1.0
[M+Na]+192.13829
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51