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Identification Name Indole Accession Number DB04532 (EXPT01882) Type Small Molecule Groups Experimental Description Not Available Structure Synonyms Not Available External Identifiers Not Available Approved Prescription Products Not Available Approved Generic Prescription Products Not Available Approved Over the Counter Products Not Available Unapproved/Other Products Not Available International Brands Not Available Brand mixtures Not Available Salts Not Available Categories Not Available UNII 8724FJW4M5 CAS number 120-72-9 Weight Not Available Chemical Formula C 8H 6N InChI Key Not Available InChI Not Available IUPAC Name Not Available SMILES Not Available Taxonomy Classification Not classified Pharmacology Indication Not Available Pharmacodynamics Not Available Mechanism of action Not Available Related Articles 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 SNP Mediated Effects Not Available SNP Mediated Adverse Drug Reactions Not Available ADMET Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9884 Caco-2 permeable + 0.5053 P-glycoprotein substrate Non-substrate 0.8309 P-glycoprotein inhibitor I Non-inhibitor 0.9787 P-glycoprotein inhibitor II Non-inhibitor 0.9485 Renal organic cation transporter Non-inhibitor 0.7941 CYP450 2C9 substrate Non-substrate 0.8443 CYP450 2D6 substrate Non-substrate 0.8568 CYP450 3A4 substrate Non-substrate 0.7837 CYP450 1A2 substrate Inhibitor 0.787 CYP450 2C9 inhibitor Non-inhibitor 0.5491 CYP450 2D6 inhibitor Inhibitor 0.6189 CYP450 2C19 inhibitor Inhibitor 0.7661 CYP450 3A4 inhibitor Non-inhibitor 0.9449 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6191 Ames test Non AMES toxic 0.8729 Carcinogenicity Non-carcinogens 0.9242 Biodegradation Not ready biodegradable 0.5841 Rat acute toxicity 2.0376 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9498 hERG inhibition (predictor II) Non-inhibitor 0.9453
ADMET data is predicted using
, a free tool for evaluating chemical ADMET properties. (
Pharmacoeconomics Manufacturers Not Available Packagers Not Available Dosage forms Not Available Prices Not Available Patents Not Available Properties State Solid Experimental Properties
Property Value Source melting point 52.5 °C PhysProp boiling point 254 °C PhysProp water solubility 3560 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 2.14 HANSCH,C ET AL. (1995) logS -1.52 ADME Research, USCD Predicted Properties Not Available Spectra Mass Spec (NIST) Not Available Spectra References Synthesis Reference
Ernst Schefczik, “Preparation of indole derivatives.” U.S. Patent US4611064, issued June, 1900.
US4611064 General References Not Available External Links ATC Codes Not Available AHFS Codes Not Available PDB Entries FDA label Not Available MSDS Not Available Interactions Drug Interactions Not Available Food Interactions Not Available Targets
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:25