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Identification
NameANTHRACENE
Accession NumberDB07372
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 178.2292
Monoisotopic: 178.07825032
Chemical FormulaC14H10
InChI KeyMWPLVEDNUUSJAV-UHFFFAOYSA-N
InChI
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
IUPAC Name
anthracene
SMILES
C1=CC2=CC3=CC=CC=C3C=C2C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassAnthracenes
Direct parentAnthracenes
Alternative parentsBenzene and Substituted Derivatives; Polyamines; Hydrocarbons
Substituentsbenzene; polyamine; hydrocarbon
Classification descriptionThis compound belongs to the anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
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 + 0.9728
Caco-2 permeable + 0.8537
P-glycoprotein substrate Non-substrate 0.7437
P-glycoprotein inhibitor I Non-inhibitor 0.9276
P-glycoprotein inhibitor II Non-inhibitor 0.9361
Renal organic cation transporter Non-inhibitor 0.8178
CYP450 2C9 substrate Non-substrate 0.8091
CYP450 2D6 substrate Non-substrate 0.8874
CYP450 3A4 substrate Non-substrate 0.7722
CYP450 1A2 substrate Inhibitor 0.6798
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.8548
CYP450 3A4 substrate Non-inhibitor 0.9288
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5335
Ames test AMES toxic 0.9118
Carcinogenicity Non-carcinogens 0.7059
Biodegradation Not ready biodegradable 0.8151
Rat acute toxicity 1.9645 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9317
hERG inhibition (predictor II) Non-inhibitor 0.9054
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.84e-04 g/lALOGPS
logP4.56ALOGPS
logP3.95ChemAxon
logS-5.6ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count0ChemAxon
refractivity58.96ChemAxon
polarizability20.61ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Lucien E. Bourson, Serge Y. Delavarenne, Pierre Tellier, “1,2,3,4,4a,9a-Hexahydro-9,10-anthracene-dione, its preparation and its application to the delignification of lignocellulosic materials.” U.S. Patent US4235666, issued June, 1929.

US4235666
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8418
PubChem Substance99443843
ChemSpider8111
ChEBI35298
ChEMBL
HETAN3
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Naphthalene 1,2-dioxygenase subunit alpha

Kind: protein

Organism: Pseudomonas sp. (strain C18)

Pharmacological action: unknown

Components

Name UniProt ID Details
Naphthalene 1,2-dioxygenase subunit alpha P0A111 Details

References:

  1. 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

2. Naphthalene 1,2-dioxygenase subunit beta

Kind: protein

Organism: Pseudomonas sp. (strain C18)

Pharmacological action: unknown

Components

Name UniProt ID Details
Naphthalene 1,2-dioxygenase subunit beta P0A113 Details

References:

  1. 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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06