Trazeolide
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Identification
- Generic Name
- Trazeolide
- DrugBank Accession Number
- DB08647
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 316.4345
Monoisotopic: 316.203844762 - Chemical Formula
- C20H28O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg kappa chain C region 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured 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 butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Butyrophenones
- Direct Parent
- Butyrophenones
- Alternative Parents
- Indanes / Gamma-keto acids and derivatives / Aryl alkyl ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homopolycyclic compound / Aryl alkyl ketone / Aryl ketone / Butyrophenone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Gamma-keto acid / Hydrocarbon derivative / Indane
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- indanes, 4-oxo monocarboxylic acid (CHEBI:46099)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YUTXECPABXNXPU-DJJJIMSYSA-N
- InChI
- InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
- IUPAC Name
- 4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid
- SMILES
- [H][C@]1(C)[C@]([H])(C(C)C)C2=C(C=C(C)C(=C2)C(=O)CCC(O)=O)C1(C)C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1c12
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 0.000898 mg/mL ALOGPS logP 4.56 ALOGPS logP 4.77 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 3.93 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 92.55 m3·mol-1 Chemaxon Polarizability 36.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9922 Blood Brain Barrier + 0.96 Caco-2 permeable + 0.6493 P-glycoprotein substrate Non-substrate 0.5485 P-glycoprotein inhibitor I Non-inhibitor 0.6959 P-glycoprotein inhibitor II Non-inhibitor 0.7504 Renal organic cation transporter Non-inhibitor 0.9292 CYP450 2C9 substrate Non-substrate 0.8112 CYP450 2D6 substrate Non-substrate 0.8925 CYP450 3A4 substrate Substrate 0.5796 CYP450 1A2 substrate Non-inhibitor 0.7753 CYP450 2C9 inhibitor Non-inhibitor 0.8767 CYP450 2D6 inhibitor Non-inhibitor 0.9443 CYP450 2C19 inhibitor Non-inhibitor 0.926 CYP450 3A4 inhibitor Non-inhibitor 0.9212 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.936 Ames test Non AMES toxic 0.8556 Carcinogenicity Non-carcinogens 0.8388 Biodegradation Not ready biodegradable 0.8574 Rat acute toxicity 2.3242 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9749 hERG inhibition (predictor II) Non-inhibitor 0.8853
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fdo-5392000000-d32b90ffcef6fa5102dc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-02td-0092000000-3866e8d9d586c528184a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0092000000-fb98470ec985c64a6b96 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-292fc989f2dc1ab4b17a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-2490000000-c16badb8ede87be626b3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-3090000000-a2c30661653bbebad768 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-8970000000-078ecb31d90aa44f5974 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.33595 predictedDeepCCS 1.0 (2019) [M+H]+ 188.73152 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.64406 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg kappa chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- Molecular Weight
- 11608.765 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 at September 15, 2010 21:33 / Updated at April 07, 2021 09:52