2-Allyl-6-Methyl-Phenol
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Identification
- Generic Name
- 2-Allyl-6-Methyl-Phenol
- DrugBank Accession Number
- DB03301
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 148.2017
Monoisotopic: 148.088815006 - Chemical Formula
- C10H12O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndolysin Not Available Enterobacteria phage T4 - 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 ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Cresols
- Direct Parent
- Ortho cresols
- Alternative Parents
- Toluenes / 1-hydroxy-4-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / O-cresol / Organic oxygen compound / Organooxygen compound / Toluene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BGU079WOI3
- CAS number
- Not Available
- InChI Key
- WREVCRYZAWNLRZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3
- IUPAC Name
- 2-methyl-6-(prop-2-en-1-yl)phenol
- SMILES
- CC1=CC=CC(CC=C)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 76883
- PubChem Substance
- 46508630
- ChemSpider
- 69334
- ZINC
- ZINC000001690121
- PDBe Ligand
- LYL
- PDB Entries
- 1ov7
Clinical Trials
- Clinical Trials
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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 1.35 mg/mL ALOGPS logP 2.72 ALOGPS logP 3.28 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) -6 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 2 Chemaxon Refractivity 47.37 m3·mol-1 Chemaxon Polarizability 16.89 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
Property Value Probability Human Intestinal Absorption + 0.9924 Blood Brain Barrier + 0.9576 Caco-2 permeable + 0.8442 P-glycoprotein substrate Non-substrate 0.6909 P-glycoprotein inhibitor I Non-inhibitor 0.8332 P-glycoprotein inhibitor II Non-inhibitor 0.9535 Renal organic cation transporter Non-inhibitor 0.8538 CYP450 2C9 substrate Non-substrate 0.7443 CYP450 2D6 substrate Non-substrate 0.7634 CYP450 3A4 substrate Non-substrate 0.6525 CYP450 1A2 substrate Inhibitor 0.5104 CYP450 2C9 inhibitor Non-inhibitor 0.8275 CYP450 2D6 inhibitor Non-inhibitor 0.9335 CYP450 2C19 inhibitor Non-inhibitor 0.6446 CYP450 3A4 inhibitor Non-inhibitor 0.8633 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.536 Ames test Non AMES toxic 0.8983 Carcinogenicity Non-carcinogens 0.8213 Biodegradation Not ready biodegradable 0.7336 Rat acute toxicity 2.6495 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7361 hERG inhibition (predictor II) Non-inhibitor 0.9061
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-3900000000-16e8174e5774c71e3f70 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-2900000000-375aa447d1cccf12747d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-29b83381ad841277e9b7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-8900000000-7101e1808d63a913f5a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1900000000-df10e659d6f376e6df24 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066r-9500000000-a28ac06c4bf36540eb05 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-7900000000-42249e20db452df2d3a4 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]- 137.0791945 predictedDarkChem Lite v0.1.0 [M-H]- 132.05638 predictedDeepCCS 1.0 (2019) [M+H]+ 137.7115945 predictedDarkChem Lite v0.1.0 [M+H]+ 134.62419 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.1141945 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.64296 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52