2-Allylphenol
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Identification
- Generic Name
- 2-Allylphenol
- DrugBank Accession Number
- DB02534
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 134.1751
Monoisotopic: 134.073164942 - Chemical Formula
- C9H10O
- Synonyms
- Not Available
- External IDs
- NSC-1538
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- 1-hydroxy-4-unsubstituted benzenoids
- Direct Parent
- 1-hydroxy-4-unsubstituted benzenoids
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols (CHEBI:39826)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O04F145ZJZ
- CAS number
- 1745-81-9
- InChI Key
- QIRNGVVZBINFMX-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
- IUPAC Name
- 2-(prop-2-en-1-yl)phenol
- SMILES
- OC1=CC=CC=C1CC=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15624
- PubChem Substance
- 46508761
- ChemSpider
- 14864
- ChEBI
- 39826
- ChEMBL
- CHEMBL1229950
- ZINC
- ZINC000001576883
- PDBe Ligand
- 2LP
- PDB Entries
- 1ov5 / 4i7m
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -6 °C PhysProp boiling point (°C) 220 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 3.06 mg/mL ALOGPS logP 2.4 ALOGPS logP 2.77 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 9.33 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 42.33 m3·mol-1 Chemaxon Polarizability 14.83 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 + 0.9905 Blood Brain Barrier + 0.9519 Caco-2 permeable + 0.8632 P-glycoprotein substrate Non-substrate 0.7598 P-glycoprotein inhibitor I Non-inhibitor 0.8752 P-glycoprotein inhibitor II Non-inhibitor 0.9707 Renal organic cation transporter Non-inhibitor 0.8516 CYP450 2C9 substrate Non-substrate 0.7967 CYP450 2D6 substrate Non-substrate 0.8256 CYP450 3A4 substrate Non-substrate 0.7331 CYP450 1A2 substrate Inhibitor 0.5334 CYP450 2C9 inhibitor Non-inhibitor 0.7978 CYP450 2D6 inhibitor Non-inhibitor 0.9202 CYP450 2C19 inhibitor Inhibitor 0.5071 CYP450 3A4 inhibitor Non-inhibitor 0.8677 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.8643 Carcinogenicity Non-carcinogens 0.8374 Biodegradation Not ready biodegradable 0.5843 Rat acute toxicity 2.5974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7538 hERG inhibition (predictor II) Non-inhibitor 0.9527
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.1827891 predictedDarkChem Lite v0.1.0 [M-H]- 130.2234891 predictedDarkChem Lite v0.1.0 [M-H]- 129.2988891 predictedDarkChem Lite v0.1.0 [M-H]- 128.74217 predictedDeepCCS 1.0 (2019) [M+H]+ 130.9564891 predictedDarkChem Lite v0.1.0 [M+H]+ 130.7713891 predictedDarkChem Lite v0.1.0 [M+H]+ 130.1085891 predictedDarkChem Lite v0.1.0 [M+H]+ 131.21632 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.2292891 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.3685891 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.3386891 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.64204 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLysozyme
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific 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 releasin...
- 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 August 01, 2020 13:43