Hexane-1,6-Diol

Identification

Generic Name
Hexane-1,6-Diol
DrugBank Accession Number
DB02210
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 118.1742
Monoisotopic: 118.099379692
Chemical Formula
C6H14O2
Synonyms
Not Available
External IDs
  • NSC-508

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGTPase HRasNot AvailableHumans
UGlucocorticoid receptorNot AvailableHumans
ULysozymeNot AvailableEnterobacteria phage T4
UHolliday junction ATP-dependent DNA helicase RuvBNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
UPhospholipase A2Not AvailableHumans
UChain A, Red Copper Protein NitrosocyaninNot AvailableNitrosomonas europaea (strain ATCC 19718 / NBRC 14298)
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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, diol (CHEBI:43078)
Affected organisms
Not Available

Chemical Identifiers

UNII
ZIA319275I
CAS number
629-11-8
InChI Key
XXMIOPMDWAUFGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
IUPAC Name
hexane-1,6-diol
SMILES
OCCCCCCO

References

General References
Not Available
PubChem Compound
12374
PubChem Substance
46508366
ChemSpider
13839416
ChEBI
43078
ChEMBL
CHEMBL458616
ZINC
ZINC000001555566
PDBe Ligand
HEZ
PDB Entries
1iby / 1in4 / 1j7k / 1jmt / 1m8t / 1nhz / 1p2v / 1qud / 1quh / 1u3c
show 143 more

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
PropertyValueSource
melting point (°C)45 °CPhysProp
boiling point (°C)250 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility84.4 mg/mLALOGPS
logP0.59ALOGPS
logP0.26Chemaxon
logS-0.15ALOGPS
pKa (Strongest Acidic)16.84Chemaxon
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity33.27 m3·mol-1Chemaxon
Polarizability14.25 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9491
Blood Brain Barrier+0.7014
Caco-2 permeable+0.5205
P-glycoprotein substrateNon-substrate0.7251
P-glycoprotein inhibitor INon-inhibitor0.9511
P-glycoprotein inhibitor IINon-inhibitor0.8329
Renal organic cation transporterNon-inhibitor0.8471
CYP450 2C9 substrateNon-substrate0.8525
CYP450 2D6 substrateNon-substrate0.8592
CYP450 3A4 substrateNon-substrate0.7924
CYP450 1A2 substrateNon-inhibitor0.8671
CYP450 2C9 inhibitorNon-inhibitor0.898
CYP450 2D6 inhibitorNon-inhibitor0.9706
CYP450 2C19 inhibitorNon-inhibitor0.9491
CYP450 3A4 inhibitorNon-inhibitor0.97
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.944
Ames testNon AMES toxic0.9252
CarcinogenicityNon-carcinogens0.6595
BiodegradationReady biodegradable0.7234
Rat acute toxicity1.5320 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7744
hERG inhibition (predictor II)Non-inhibitor0.8956
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-MSsplash10-05ql-9100000000-9ca31662eb16c4ce813d
GC-MS Spectrum - EI-BGC-MSsplash10-05mo-9000000000-8a0b0be0f4cae16c83b3
GC-MS Spectrum - EI-BGC-MSsplash10-000x-9000000000-2e6663efe3969a9014d8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-9100000000-7ef821553a86c27edeef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9800000000-6be779152ad0fe18691b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9000000000-37ba852e6175e67215e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-9000000000-56633eb66ab83ea24a90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-513f9ef43c8edd806dd4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9000000000-042350c52df882f68ef3
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-126.4149296
predicted
DarkChem Lite v0.1.0
[M-H]-128.79587
predicted
DeepCCS 1.0 (2019)
[M+H]+127.8894296
predicted
DarkChem Lite v0.1.0
[M+H]+131.01952
predicted
DeepCCS 1.0 (2019)
[M+Na]+126.0594296
predicted
DarkChem Lite v0.1.0
[M+Na]+139.53522
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein c-terminus binding
Specific Function
Ras proteins bind GDP/GTP and possess intrinsic GTPase activity.
Gene Name
HRAS
Uniprot ID
P01112
Uniprot Name
GTPase HRas
Molecular Weight
21297.97 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Receptor for glucocorticoids (GC). Has a dual mode of action: as a transcription factor that binds to glucocorticoid response elements (GRE), both for nuclear and mitochondrial DNA, and as a modula...
Gene Name
NR3C1
Uniprot ID
P04150
Uniprot Name
Glucocorticoid receptor
Molecular Weight
85658.57 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]
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 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]
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Four-way junction helicase activity
Specific Function
The RuvA-RuvB complex in the presence of ATP renatures cruciform structure in supercoiled DNA with palindromic sequence, indicating that it may promote strand exchange reactions in homologous recom...
Gene Name
ruvB
Uniprot ID
Q56313
Uniprot Name
Holliday junction ATP-dependent DNA helicase RuvB
Molecular Weight
37155.775 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name
PLA2G1B
Uniprot ID
P04054
Uniprot Name
Phospholipase A2
Molecular Weight
16359.535 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]
Kind
Protein
Organism
Nitrosomonas europaea (strain ATCC 19718 / NBRC 14298)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q820S6
Uniprot Name
Chain A, Red Copper Protein Nitrosocyanin
Molecular Weight
14522.665 Da

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