4-Fluorotryptophane
Identification
- Name
- 4-Fluorotryptophane
- Accession Number
- DB03386
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Fluorotryptophane (DB03386)
- Weight
- Average: 222.2156
Monoisotopic: 222.080455811 - Chemical Formula
- C11H11FN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
- Not Available
- 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
- Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- 3-alkylindoles / L-alpha-amino acids / Aralkylamines / Substituted pyrroles / Aryl fluorides / Benzenoids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Azacyclic compounds show 7 more
- Substituents
- 3-alkylindole / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DEBQMEYEKKWIKC-QMMMGPOBSA-N
- InChI
- InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid
- SMILES
- N[C@@H](CC1=CNC2=C1C(F)=CC=C2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 688475
- PubChem Substance
- 46504641
- ChemSpider
- 599928
- ZINC
- ZINC000000057328
- PDBe Ligand
- 4FW
- PDB Entries
- 1rm9 / 4b2j / 5o7w / 6fw7 / 6szz
Clinical Trials
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
Property Value Source Water Solubility 1.59 mg/mL ALOGPS logP -0.9 ALOGPS logP -0.94 ChemAxon logS -2.1 ALOGPS pKa (Strongest Acidic) 2.18 ChemAxon pKa (Strongest Basic) 9.36 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 79.11 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 56.42 m3·mol-1 ChemAxon Polarizability 21.05 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9859 Blood Brain Barrier + 0.9764 Caco-2 permeable - 0.5672 P-glycoprotein substrate Non-substrate 0.5947 P-glycoprotein inhibitor I Non-inhibitor 0.9863 P-glycoprotein inhibitor II Non-inhibitor 0.9763 Renal organic cation transporter Non-inhibitor 0.8867 CYP450 2C9 substrate Non-substrate 0.878 CYP450 2D6 substrate Non-substrate 0.8099 CYP450 3A4 substrate Non-substrate 0.7417 CYP450 1A2 substrate Non-inhibitor 0.9162 CYP450 2C9 inhibitor Non-inhibitor 0.9295 CYP450 2D6 inhibitor Non-inhibitor 0.9011 CYP450 2C19 inhibitor Non-inhibitor 0.9405 CYP450 3A4 inhibitor Non-inhibitor 0.9253 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9416 Ames test Non AMES toxic 0.9177 Carcinogenicity Non-carcinogens 0.9072 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 1.9769 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.867
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52