<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4635</id>
  <title>T3D4581</title>
  <common-name>1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine</common-name>
  <description>1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine is a food-related mutagen, reported to be the most abundant heterocyclic amine found in cooked meat and fish.</description>
  <cas>105650-23-5</cas>
  <pubchem-id>1530</pubchem-id>
  <chemical-formula>C13H12N4</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>327 - 328 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source>1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine is a food-related mutagen, reported to be the most abundant heterocyclic amine found in cooked meat and fish.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-05T17:10:34Z</created-at>
  <updated-at type="dateTime">2026-05-14T18:57:51Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C16038</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>76290</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB08398</drugbank-id>
  <pdb-id>PIQ</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C13H12N4</moldb-formula>
  <moldb-inchi>InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)</moldb-inchi>
  <moldb-inchikey>UQVKZNNCIHJZLS-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">224.2612</moldb-average-mass>
  <moldb-mono-mass type="decimal">224.106196404</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.23</logp>
  <hmdb-id>HMDB41008</hmdb-id>
  <chembl-id>CHEMBL1213271</chembl-id>
  <chemspider-id>1476</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003541</chemdb-id>
  <dsstox-id>DTXSID3037628</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine</iupac>
  <moldb-polar-surface-area>56.730000000000004</moldb-polar-surface-area>
  <moldb-refractivity>68.59100000000001</moldb-refractivity>
  <moldb-polarizability>24.676243540354662</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>5.434517950913985</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>2.27</moldb-alogps-logp>
  <moldb-alogps-logs>-2.73</moldb-alogps-logs>
  <moldb-alogps-solubility>4.16e-01 g/l</moldb-alogps-solubility>
</compound>
