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Identification
NameIndene
Accession NumberDB02815  (EXPT01159)
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 number95-13-6
WeightAverage: 116.1598
Monoisotopic: 116.062600256
Chemical FormulaC9H8
InChI KeyYBYIRNPNPLQARY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
IUPAC Name
1H-indene
SMILES
C1C=CC2=CC=CC=C12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndenes and isoindenes
Sub ClassNot Available
Direct ParentIndenes and isoindenes
Alternative Parents
Substituents
  • Indene
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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+1.0
Blood Brain Barrier+0.9815
Caco-2 permeable+0.7843
P-glycoprotein substrateNon-substrate0.7789
P-glycoprotein inhibitor INon-inhibitor0.9364
P-glycoprotein inhibitor IINon-inhibitor0.9642
Renal organic cation transporterNon-inhibitor0.861
CYP450 2C9 substrateNon-substrate0.8128
CYP450 2D6 substrateNon-substrate0.8782
CYP450 3A4 substrateNon-substrate0.7749
CYP450 1A2 substrateInhibitor0.6892
CYP450 2C9 substrateNon-inhibitor0.7868
CYP450 2D6 substrateNon-inhibitor0.8431
CYP450 2C19 substrateNon-inhibitor0.5988
CYP450 3A4 substrateNon-inhibitor0.8788
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5359
Ames testAMES toxic0.7251
CarcinogenicityNon-carcinogens0.7661
BiodegradationNot ready biodegradable0.7248
Rat acute toxicity1.8038 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9398
hERG inhibition (predictor II)Non-inhibitor0.9548
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-1.8 °CPhysProp
boiling point182 °CPhysProp
logP2.92HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility0.0968 mg/mLALOGPS
logP3.04ALOGPS
logP2.7ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)19.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.06 m3·mol-1ChemAxon
Polarizability13.38 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
References
Synthesis Reference

Hisatake Sato, Masaharu Makino, “Method for preparing light-colored indene-coumarone resin.” U.S. Patent US4946915, issued July, 1930.

US4946915
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. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19