Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
NameIndene
Accession NumberDB02815  (EXPT01159)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number95-13-6
WeightAverage: 116.1598
Monoisotopic: 116.062600256
Chemical FormulaC9H8
InChI KeyInChIKey=YBYIRNPNPLQARY-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassIndenes and Isoindenes
SubclassNot Available
Direct parentIndenes and Isoindenes
Alternative parentsBenzene and Substituted Derivatives; Cyclic Olefins; Polyamines
Substituentsbenzene; cyclic olefin; polyamine; olefin; hydrocarbon
Classification descriptionThis compound belongs to the indenes and isoindenes. These are compounds conaining an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohezadiene ring).
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 + 1.0
Blood Brain Barrier + 0.9815
Caco-2 permeable + 0.7843
P-glycoprotein substrate Non-substrate 0.7789
P-glycoprotein inhibitor I Non-inhibitor 0.9364
P-glycoprotein inhibitor II Non-inhibitor 0.9642
Renal organic cation transporter Non-inhibitor 0.861
CYP450 2C9 substrate Non-substrate 0.8128
CYP450 2D6 substrate Non-substrate 0.8782
CYP450 3A4 substrate Non-substrate 0.7749
CYP450 1A2 substrate Inhibitor 0.6892
CYP450 2C9 substrate Non-inhibitor 0.7868
CYP450 2D6 substrate Non-inhibitor 0.8431
CYP450 2C19 substrate Non-inhibitor 0.5988
CYP450 3A4 substrate Non-inhibitor 0.8788
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5359
Ames test AMES toxic 0.7251
Carcinogenicity Non-carcinogens 0.7661
Biodegradation Not ready biodegradable 0.7248
Rat acute toxicity 1.8038 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9398
hERG inhibition (predictor II) Non-inhibitor 0.9548
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 solubility9.68e-02 g/lALOGPS
logP3.04ALOGPS
logP2.7ChemAxon
logS-3.1ALOGPS
pKa (strongest acidic)19.11ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count0ChemAxon
refractivity40.06ChemAxon
polarizability13.38ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
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
ResourceLink
KEGG CompoundC11565
PubChem Compound7219
PubChem Substance46508660
ChemSpider6949
ChEBI33051
ChEMBL
HETDEN
WikipediaIndene
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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