NAV

3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL

Identification

Generic Name
3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL
DrugBank Accession Number
DB07344
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 266.3312
Monoisotopic: 266.172938564
Chemical Formula
C12H26O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMalonyl-CoA-acyl carrier protein transacylase, mitochondrialNot 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
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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 polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Polyethylene glycols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyethylene glycol / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
AV4Y6WN88C
CAS number
Not Available
InChI Key
NJRFAMBTWHGSDE-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3
IUPAC Name
3,6,9,12,15-pentaoxaheptadecan-1-ol
SMILES
CCOCCOCCOCCOCCOCCO

References

General References
Not Available
PubChem Compound
78058
PubChem Substance
99443815
ChemSpider
70437
PDBe Ligand
AE4
PDB Entries
2c2n / 4hhu / 5ehx / 5m45 / 5n9o / 5nj2 / 5osw

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 Solubility2.4 mg/mLALOGPS
logP-0.01ALOGPS
logP-0.4Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area66.38 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity68.23 m3·mol-1Chemaxon
Polarizability31.49 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9628
Blood Brain Barrier+0.8708
Caco-2 permeable+0.5519
P-glycoprotein substrateSubstrate0.5745
P-glycoprotein inhibitor INon-inhibitor0.747
P-glycoprotein inhibitor IINon-inhibitor0.7938
Renal organic cation transporterNon-inhibitor0.8562
CYP450 2C9 substrateNon-substrate0.8066
CYP450 2D6 substrateNon-substrate0.8479
CYP450 3A4 substrateNon-substrate0.6649
CYP450 1A2 substrateNon-inhibitor0.9043
CYP450 2C9 inhibitorNon-inhibitor0.9001
CYP450 2D6 inhibitorNon-inhibitor0.9443
CYP450 2C19 inhibitorNon-inhibitor0.8977
CYP450 3A4 inhibitorNon-inhibitor0.9052
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9535
Ames testNon AMES toxic0.9163
CarcinogenicityNon-carcinogens0.6677
BiodegradationReady biodegradable0.778
Rat acute toxicity1.3932 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8657
hERG inhibition (predictor II)Non-inhibitor0.6798
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-MSsplash10-0i2a-6910000000-5f2efc71fd7ff1f1db09
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-6940000000-fdba8c03b93996b2d6f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0900-7920000000-1936679c7324357fc73e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ki-9200000000-19d77abc0bed1d157fec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9510000000-1211421c3f74cddf2b82
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9000000000-9e5927b57b268c2b2344
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bu0-9800000000-72a7264477e957ff7674
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]-180.0735379
predicted
DarkChem Lite v0.1.0
[M-H]-152.10963
predicted
DeepCCS 1.0 (2019)
[M+H]+179.9649379
predicted
DarkChem Lite v0.1.0
[M+H]+156.12929
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.1803379
predicted
DarkChem Lite v0.1.0
[M+Na]+165.5583
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Malonyl-CoA-acyl carrier protein transacylase, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transferase activity
Specific Function
Catalyzes the transfer of a malonyl moiety from malonyl-CoA to the free thiol group of the phosphopantetheine arm of the mitochondrial ACP protein (NDUFAB1). This suggests the existence of the bios...
Gene Name
MCAT
Uniprot ID
Q8IVS2
Uniprot Name
Malonyl-CoA-acyl carrier protein transacylase, mitochondrial
Molecular Weight
42961.195 Da
References
  1. 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 September 15, 2010 21:20 / Updated at June 12, 2020 16:52