You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NamePentadecane
Accession NumberDB03715  (EXPT02270)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number629-62-9
WeightAverage: 212.4146
Monoisotopic: 212.250401024
Chemical FormulaC15H32
InChI KeyYCOZIPAWZNQLMR-UHFFFAOYSA-N
InChI
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
IUPAC Name
pentadecane
SMILES
CCCCCCCCCCCCCCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9921
Blood Brain Barrier+0.9821
Caco-2 permeable+0.8284
P-glycoprotein substrateNon-substrate0.6915
P-glycoprotein inhibitor INon-inhibitor0.8985
P-glycoprotein inhibitor IINon-inhibitor0.7267
Renal organic cation transporterNon-inhibitor0.878
CYP450 2C9 substrateNon-substrate0.848
CYP450 2D6 substrateNon-substrate0.7762
CYP450 3A4 substrateNon-substrate0.7237
CYP450 1A2 substrateNon-inhibitor0.6175
CYP450 2C9 substrateNon-inhibitor0.9349
CYP450 2D6 substrateNon-inhibitor0.9373
CYP450 2C19 substrateNon-inhibitor0.954
CYP450 3A4 substrateNon-inhibitor0.9877
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8149
Ames testNon AMES toxic0.9965
CarcinogenicityCarcinogens 0.642
BiodegradationReady biodegradable0.7561
Rat acute toxicity1.3444 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.862
hERG inhibition (predictor II)Non-inhibitor0.8109
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point9.9 °CPhysProp
boiling point270.6 °CPhysProp
water solubility7.6E-005 mg/L (at 25 °C)COATES,M ET AL. (1985)
Predicted Properties
PropertyValueSource
Water Solubility3.57e-05 mg/mLALOGPS
logP8.17ALOGPS
logP7.13ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity70.82 m3·mol-1ChemAxon
Polarizability31.21 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MSMS1D NMR
References
Synthesis Reference

Horst Upadek, Klaus Bruns, “Preparation of 13-oxabicyclo[10.3.0]pentadecane.” U.S. Patent US4360468, issued January, 1967.

US4360468
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. H(+)/Cl(-) exchange transporter ClcA

Kind: protein

Organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

Pharmacological action: unknown

Components

Name UniProt ID Details
H(+)/Cl(-) exchange transporter ClcA Q8ZRP8 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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22