9H-CARBAZOLE

Identification

Name
9H-CARBAZOLE
Accession Number
DB07301
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
0P2197HHHN
CAS number
Not Available
Weight
Average: 167.2066
Monoisotopic: 167.073499293
Chemical Formula
C12H9N
InChI Key
UJOBWOGCFQCDNV-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFerredoxin CarAcNot AvailablePseudomonas resinovorans
UTerminal oxygenase component of carbazoleNot AvailableJanthinobacterium sp. (strain J3)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C08060
PubChem Compound
6854
PubChem Substance
99443772
ChemSpider
6593
ChEBI
27543
ChEMBL
CHEMBL243580
HET
9CA
PDB Entries
2de7 / 3vmg / 3vmi / 4nba / 4nbb / 4nbd / 4nbh

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-014i-2900000000-b78b8a115b67c322c356
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-1900000000-f38f5086059cb3ac8982
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-8d3916df8fb5bf7cb497
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-bb2897ade782d2cb28a3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-2e0ee0ac796cf07f5e08
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-570e0710549621003367
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-09a94e4635c7ccd85513
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-1900000000-8bc19b11f61d9a4a2b7b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0f79-6900000000-a67fbf7a4377e88ed6ec
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0674-9600000000-b9e5f8f30eba4f410838
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00kf-9400000000-997f1b12553eb140d577
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-016u-9500000000-439210ff3228097f7d4d
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-014i-0900000000-31a551a3b0c039b14e7c
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-014i-0900000000-87189b4441e2b819dbc3

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
Indoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Carbazole / Indole / Benzenoid / Heteroaromatic compound / Pyrrole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
carbazole (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 December 01, 2017 15:49