Carvacrol
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Carvacrol
- DrugBank Accession Number
- DB16404
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 150.221
Monoisotopic: 150.104465071 - Chemical Formula
- C10H14O
- Synonyms
- 5-Isopropyl-o-cresol
- p-Cymen-2-ol
- External IDs
- FEMA No. 2245
Pharmacology
- Indication
Not Available
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- 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
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9B1J4V995Q
- CAS number
- 499-75-2
- InChI Key
- RECUKUPTGUEGMW-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
- IUPAC Name
- 2-methyl-5-(propan-2-yl)phenol
- SMILES
- CC(C)C1=CC(O)=C(C)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0035770
- KEGG Compound
- C09840
- ChemSpider
- 21105867
- BindingDB
- 50240433
- 1998840
- ChEBI
- 3440
- ChEMBL
- CHEMBL281202
- ZINC
- ZINC000000967563
- PDBe Ligand
- S5V
- Wikipedia
- Carvacrol
- PDB Entries
- 8bxw
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2, 3 Completed Treatment Acute Respiratory Distress Syndrome Caused by COVID-19 / Coronavirus Disease 2019 (COVID‑19) / COVID-19 Lower Respiratory Infection / COVID-19 Pneumonia / COVID-19 Respiratory Infection 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.47 mg/mL ALOGPS logP 3.2 ALOGPS logP 3.43 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 10.42 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 47.27 m3·mol-1 Chemaxon Polarizability 17.86 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9800000000-9c3729934f883f9cea20 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-bde6a803b28296da5366 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-bab6dc26ae2c2ed9f1ac Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-a9f8d6e36eea28d1e5d3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ou-9300000000-485fa5a88be6070165c2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9500000000-71d53b85072f15c86c20 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]- 138.3786015 predictedDarkChem Lite v0.1.0 [M-H]- 138.0312015 predictedDarkChem Lite v0.1.0 [M-H]- 138.2698015 predictedDarkChem Lite v0.1.0 [M-H]- 138.1235015 predictedDarkChem Lite v0.1.0 [M-H]- 137.42036 predictedDeepCCS 1.0 (2019) [M+H]+ 139.2628015 predictedDarkChem Lite v0.1.0 [M+H]+ 138.9107015 predictedDarkChem Lite v0.1.0 [M+H]+ 138.9882015 predictedDarkChem Lite v0.1.0 [M+H]+ 138.7342015 predictedDarkChem Lite v0.1.0 [M+H]+ 140.57967 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.3399015 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.0316015 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.3295015 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.6086015 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.04295 predictedDeepCCS 1.0 (2019)
Drug created at December 23, 2020 16:27 / Updated at December 23, 2020 19:09