NAV

2-Allylphenol

Identification

Generic Name
2-Allylphenol
DrugBank Accession Number
DB02534
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 134.1751
Monoisotopic: 134.073164942
Chemical Formula
C9H10O
Synonyms
Not Available
External IDs
  • NSC-1538
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria 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
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
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-6 °CPhysProp
boiling point (°C)220 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility3.06 mg/mLALOGPS
logP2.4ALOGPS
logP2.77Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.33Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42.33 m3·mol-1Chemaxon
Polarizability14.83 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9905
Blood Brain Barrier+0.9519
Caco-2 permeable+0.8632
P-glycoprotein substrateNon-substrate0.7598
P-glycoprotein inhibitor INon-inhibitor0.8752
P-glycoprotein inhibitor IINon-inhibitor0.9707
Renal organic cation transporterNon-inhibitor0.8516
CYP450 2C9 substrateNon-substrate0.7967
CYP450 2D6 substrateNon-substrate0.8256
CYP450 3A4 substrateNon-substrate0.7331
CYP450 1A2 substrateInhibitor0.5334
CYP450 2C9 inhibitorNon-inhibitor0.7978
CYP450 2D6 inhibitorNon-inhibitor0.9202
CYP450 2C19 inhibitorInhibitor0.5071
CYP450 3A4 inhibitorNon-inhibitor0.8677
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.8643
CarcinogenicityNon-carcinogens0.8374
BiodegradationNot ready biodegradable0.5843
Rat acute toxicity2.5974 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7538
hERG inhibition (predictor II)Non-inhibitor0.9527
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-00o0-9700000000-2daf762a9425d8601edb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-5900000000-5ed149e438bcc40bec25
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-9992a27f037f696bd432
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0le9-1900000000-30923ef4edb5f752c302
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ou-9200000000-e3e5323fbe13e266d25b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-9100000000-b573fe63474056a9df79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-9200000000-5232ae0182f8cb5f7649
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.1827891
predicted
DarkChem Lite v0.1.0
[M-H]-130.2234891
predicted
DarkChem Lite v0.1.0
[M-H]-129.2988891
predicted
DarkChem Lite v0.1.0
[M-H]-128.74217
predicted
DeepCCS 1.0 (2019)
[M+H]+130.9564891
predicted
DarkChem Lite v0.1.0
[M+H]+130.7713891
predicted
DarkChem Lite v0.1.0
[M+H]+130.1085891
predicted
DarkChem Lite v0.1.0
[M+H]+131.21632
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.2292891
predicted
DarkChem Lite v0.1.0
[M+Na]+130.3685891
predicted
DarkChem Lite v0.1.0
[M+Na]+129.3386891
predicted
DarkChem Lite v0.1.0
[M+Na]+139.64204
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lysozyme
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43