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Identification
Name9H-CARBAZOLE
Accession NumberDB07301
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 numberNot Available
WeightAverage: 167.2066
Monoisotopic: 167.073499293
Chemical FormulaC12H9N
InChI KeyUJOBWOGCFQCDNV-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
IUPAC Name
9H-carbazole
SMILES
N1C2=CC=CC=C2C2=CC=CC=C12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+0.9899
Caco-2 permeable-0.5702
P-glycoprotein substrateNon-substrate0.792
P-glycoprotein inhibitor INon-inhibitor0.9474
P-glycoprotein inhibitor IINon-inhibitor0.8928
Renal organic cation transporterNon-inhibitor0.7147
CYP450 2C9 substrateNon-substrate0.8114
CYP450 2D6 substrateNon-substrate0.8501
CYP450 3A4 substrateNon-substrate0.751
CYP450 1A2 substrateInhibitor0.9232
CYP450 2C9 substrateInhibitor0.81
CYP450 2D6 substrateInhibitor0.8199
CYP450 2C19 substrateInhibitor0.9411
CYP450 3A4 substrateNon-inhibitor0.8308
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7589
Ames testAMES toxic0.8029
CarcinogenicityNon-carcinogens0.9239
BiodegradationNot ready biodegradable0.8267
Rat acute toxicity1.8200 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9525
hERG inhibition (predictor II)Non-inhibitor0.8551
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0669 mg/mLALOGPS
logP3.69ALOGPS
logP3.09ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.47 m3·mol-1ChemAxon
Polarizability18.82 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ferredoxin CarAc

Kind: protein

Organism: Pseudomonas resinovorans

Pharmacological action: unknown

Components

Name UniProt ID Details
Ferredoxin CarAc Q8GI16 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. Terminal oxygenase component of carbazole

Kind: protein

Organism: Janthinobacterium sp. (strain J3)

Pharmacological action: unknown

Components

Name UniProt ID Details
Terminal oxygenase component of carbazole Q84II6 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