Thiocoumarin
Identification
- Generic Name
- Thiocoumarin
- DrugBank Accession Number
- DB02462
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Thiocoumarin (DB02462)
- Weight
- Average: 263.355
Monoisotopic: 263.097999483 - Chemical Formula
- C14H17NO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, inducible Not Available Humans - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
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 thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiochromenes
- Sub Class
- Not Available
- Direct Parent
- Thiochromenes
- Alternative Parents
- 1-benzothiopyrans / Alkyl aryl ethers / Benzenoids / Vinylogous esters / Heteroaromatic compounds / Carbothioic S-lactones / Trialkylamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-benzothiopyran / Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Benzenoid / Benzothiopyran / Carbothioic s-lactone / Ether / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DIOZFKOOIBATNZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3
- IUPAC Name
- 4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one
- SMILES
- CN(C)CCCOC1=CC(=O)SC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657073
- PubChem Substance
- 46508183
- ChemSpider
- 571284
- ZINC
- ZINC000012502122
- PDBe Ligand
- FC1
- PDB Entries
- 2bhj
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 0.295 mg/mL ALOGPS logP 2.71 ALOGPS logP 1.88 ChemAxon logS -3 ALOGPS pKa (Strongest Basic) 9.46 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 29.54 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 77.52 m3·mol-1 ChemAxon Polarizability 28.9 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9883 Blood Brain Barrier + 0.9467 Caco-2 permeable + 0.7074 P-glycoprotein substrate Substrate 0.7593 P-glycoprotein inhibitor I Inhibitor 0.6364 P-glycoprotein inhibitor II Inhibitor 0.5521 Renal organic cation transporter Inhibitor 0.7436 CYP450 2C9 substrate Non-substrate 0.7411 CYP450 2D6 substrate Substrate 0.5587 CYP450 3A4 substrate Substrate 0.7029 CYP450 1A2 substrate Inhibitor 0.8634 CYP450 2C9 inhibitor Non-inhibitor 0.6447 CYP450 2D6 inhibitor Inhibitor 0.5185 CYP450 2C19 inhibitor Non-inhibitor 0.7928 CYP450 3A4 inhibitor Non-inhibitor 0.6975 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7155 Ames test Non AMES toxic 0.5658 Carcinogenicity Non-carcinogens 0.8607 Biodegradation Not ready biodegradable 0.9517 Rat acute toxicity 2.6619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7072 hERG inhibition (predictor II) Inhibitor 0.5869
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
Targets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Accelerate your drug discovery research with our ADMET & drug target dataset
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 Da
References
- 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. [Article]
Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:17