Hexane-1,6-Diol

Identification

Name
Hexane-1,6-Diol
Accession Number
DB02210  (EXPT01731)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-508
Categories
Not Available
UNII
ZIA319275I
CAS number
629-11-8
Weight
Average: 118.1742
Monoisotopic: 118.099379692
Chemical Formula
C6H14O2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGTPase HRasNot AvailableHuman
UGlucocorticoid receptorNot AvailableHuman
ULysozymeNot AvailableEnterobacteria phage T4
UHolliday junction ATP-dependent DNA helicase RuvBNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
UPhospholipase A2Not AvailableHuman
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
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
12374
PubChem Substance
46508366
ChemSpider
13839416
ChEBI
43078
ChEMBL
CHEMBL458616
HET
HEZ
PDB Entries
1iby / 1in4 / 1j7k / 1jmt / 1m8t / 1nhz / 1p2v / 1qud / 1quh / 1u3c
show 95 more

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
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/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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Fatty alcohol / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, diol (CHEBI:43078)

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]
Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
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. [PubMed:17139284]
  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. [PubMed:17016423]
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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]
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 on June 13, 2005 07:24 / Updated on December 01, 2017 14:54