Identification
- Generic Name
- Hexane-1,6-Diol
- DrugBank Accession Number
- DB02210
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Hexane-1,6-Diol (DB02210)
- Weight
- Average: 118.1742
Monoisotopic: 118.099379692 - Chemical Formula
- C6H14O2
- Synonyms
- Not Available
- External IDs
- NSC-508
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGTPase HRas Not Available Humans UGlucocorticoid receptor Not Available Humans ULysozyme Not Available Enterobacteria phage T4 UHolliday junction ATP-dependent DNA helicase RuvB Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) UPhospholipase A2 Not Available Humans UChain A, Red Copper Protein Nitrosocyanin Not Available Nitrosomonas 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- 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 134 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 45 °C PhysProp boiling point (°C) 250 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 84.4 mg/mL ALOGPS logP 0.59 ALOGPS logP 0.26 Chemaxon logS -0.15 ALOGPS pKa (Strongest Acidic) 16.84 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 33.27 m3·mol-1 Chemaxon Polarizability 14.25 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9491 Blood Brain Barrier + 0.7014 Caco-2 permeable + 0.5205 P-glycoprotein substrate Non-substrate 0.7251 P-glycoprotein inhibitor I Non-inhibitor 0.9511 P-glycoprotein inhibitor II Non-inhibitor 0.8329 Renal organic cation transporter Non-inhibitor 0.8471 CYP450 2C9 substrate Non-substrate 0.8525 CYP450 2D6 substrate Non-substrate 0.8592 CYP450 3A4 substrate Non-substrate 0.7924 CYP450 1A2 substrate Non-inhibitor 0.8671 CYP450 2C9 inhibitor Non-inhibitor 0.898 CYP450 2D6 inhibitor Non-inhibitor 0.9706 CYP450 2C19 inhibitor Non-inhibitor 0.9491 CYP450 3A4 inhibitor Non-inhibitor 0.97 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.944 Ames test Non AMES toxic 0.9252 Carcinogenicity Non-carcinogens 0.6595 Biodegradation Ready biodegradable 0.7234 Rat acute toxicity 1.5320 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7744 hERG inhibition (predictor II) Non-inhibitor 0.8956
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-05mo-9000000000-8a0b0be0f4cae16c83b3 GC-MS Spectrum - EI-B GC-MS splash10-000x-9000000000-2e6663efe3969a9014d8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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
- 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
- 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
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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