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

Identification

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Name
3,7,11,15-tetramethyl-hexadecan-1-ol
Accession Number
DB01637  (EXPT00556)
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 298.5469
Monoisotopic: 298.323565966
Chemical Formula
C20H42O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444637
PubChem Substance
46504960
ChemSpider
392512
HET
ARC
PDB Entries
1brr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentAcute Myelogenous Leukaemia (AML)1

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Long chain fatty alcohol / Fatty alcohol / Fatty acyl / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on May 01, 2019 08:51