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Identification
Name9H-CARBAZOLE
Accession NumberDB07301
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassCarbazoles
Direct parentCarbazoles
Alternative parentsIndoles; Benzene and Substituted Derivatives; Pyrroles; Polyamines
Substituentsindole; benzene; pyrrole; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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 + 0.9899
Caco-2 permeable - 0.5702
P-glycoprotein substrate Non-substrate 0.792
P-glycoprotein inhibitor I Non-inhibitor 0.9474
P-glycoprotein inhibitor II Non-inhibitor 0.8928
Renal organic cation transporter Non-inhibitor 0.7147
CYP450 2C9 substrate Non-substrate 0.8114
CYP450 2D6 substrate Non-substrate 0.8501
CYP450 3A4 substrate Non-substrate 0.751
CYP450 1A2 substrate Inhibitor 0.9232
CYP450 2C9 substrate Inhibitor 0.81
CYP450 2D6 substrate Inhibitor 0.8199
CYP450 2C19 substrate Inhibitor 0.9411
CYP450 3A4 substrate Non-inhibitor 0.8308
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7589
Ames test AMES toxic 0.8029
Carcinogenicity Non-carcinogens 0.9239
Biodegradation Not ready biodegradable 0.8267
Rat acute toxicity 1.8200 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9525
hERG inhibition (predictor II) Non-inhibitor 0.8551
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.69e-02 g/lALOGPS
logP3.69ALOGPS
logP3.09ChemAxon
logS-3.4ALOGPS
pKa (strongest acidic)14.97ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count1ChemAxon
polar surface area15.79ChemAxon
rotatable bond count0ChemAxon
refractivity53.47ChemAxon
polarizability18.82ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6854
PubChem Substance99443772
ChemSpider6593
ChEBI27543
ChEMBL
HET9CA
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