Identification
Name9H-CARBAZOLE
Accession NumberDB07301
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII0P2197HHHN
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ferredoxin CarAcProteinunknownNot AvailablePseudomonas resinovoransQ8GI16 details
Terminal oxygenase component of carbazoleProteinunknownNot AvailableJanthinobacterium sp. (strain J3)Q84II6 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 RuleNoChemAxon
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 inhibitorInhibitor0.81
CYP450 2D6 inhibitorInhibitor0.8199
CYP450 2C19 inhibitorInhibitor0.9411
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-8d3916df8fb5bf7cb497View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-bb2897ade782d2cb28a3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-2e0ee0ac796cf07f5e08View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-570e0710549621003367View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-0900000000-09a94e4635c7ccd85513View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-8bc19b11f61d9a4a2b7bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0f79-6900000000-a67fbf7a4377e88ed6ecView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0674-9600000000-b9e5f8f30eba4f410838View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00kf-9400000000-997f1b12553eb140d577View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-016u-9500000000-439210ff3228097f7d4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct ParentCarbazoles
Alternative ParentsIndoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
SubstituentsCarbazole / Indole / Benzenoid / Heteroaromatic compound / Pyrrole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorscarbazole (CHEBI:27543 ) / a carbazole (CPD-12475 )

Targets

Kind
Protein
Organism
Pseudomonas resinovorans
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Part of the multicomponent carbazole 1,9a-dioxygenase (CARDO), that converts carbazole (CAR) into 2-aminobiphenyl-2,3-diol. Acts as a mediator in the electron transfer from CarAd to CarAa.
Gene Name:
carAc
Uniprot ID:
Q8GI16
Uniprot Name:
Ferredoxin CarAc
Molecular Weight:
11366.87 Da
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:10592235 ]
Kind
Protein
Organism
Janthinobacterium sp. (strain J3)
Pharmacological action
unknown
General Function:
Oxidoreductase activity
Specific Function:
Not Available
Gene Name:
carAa
Uniprot ID:
Q84II6
Uniprot Name:
Terminal oxygenase component of carbazole
Molecular Weight:
43785.435 Da
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:10592235 ]
Drug created on September 15, 2010 15:20 / Updated on June 11, 2017 21:07