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 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
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- 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
- 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
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. 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 August 01, 2020 13:43