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Identification
NameHexane-1,6-Diol
Accession NumberDB02210  (EXPT01731)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number629-11-8
WeightAverage: 118.1742
Monoisotopic: 118.099379692
Chemical FormulaC6H14O2
InChI KeyInChIKey=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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassFatty Alcohols
SubclassNot Available
Direct parentFatty Alcohols
Alternative parentsPrimary Alcohols; Polyamines
Substituentspolyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the fatty alcohols. These are aliphatic alcohols consisting of a chain of 8 to 22 carbon atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.898
CYP450 2D6 substrate Non-inhibitor 0.9706
CYP450 2C19 substrate Non-inhibitor 0.9491
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point45 °CPhysProp
boiling point250 °CPhysProp
Predicted Properties
PropertyValueSource
water solubility8.44e+01 g/lALOGPS
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 area40.46ChemAxon
rotatable bond count5ChemAxon
refractivity33.27ChemAxon
polarizability14.25ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound12374
PubChem Substance46508366
ChemSpider13839416
HETHEZ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Chain A, Red Copper Protein Nitrosocyanin

Kind: protein

Organism: Nitrosomonas europaea (strain ATCC 19718 / NBRC 14298)

Pharmacological action: unknown

Components

Name UniProt ID Details
Chain A, Red Copper Protein Nitrosocyanin Q820S6 Details

2. GTPase HRas

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
GTPase HRas P01112 Details

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
  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
  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

3. Glucocorticoid receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucocorticoid receptor P04150 Details

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
  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

4. Lysozyme

Kind: protein

Organism: Enterobacteria phage T4

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme P00720 Details

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
  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

5. Holliday junction ATP-dependent DNA helicase RuvB

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Holliday junction ATP-dependent DNA helicase RuvB Q56313 Details

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
  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

6. Phospholipase A2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phospholipase A2 P04054 Details

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
  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
  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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17