NAV

2-Allyl-6-Methyl-Phenol

Identification

Generic Name
2-Allyl-6-Methyl-Phenol
DrugBank Accession Number
DB03301
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 148.2017
Monoisotopic: 148.088815006
Chemical Formula
C10H12O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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
PubChem Compound
76883
PubChem Substance
46508630
ChemSpider
69334
ZINC
ZINC000001690121
PDBe Ligand
LYL
PDB Entries
1ov7

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.35 mg/mLALOGPS
logP2.72ALOGPS
logP3.28Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)9.7Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.37 m3·mol-1Chemaxon
Polarizability16.89 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9924
Blood Brain Barrier+0.9576
Caco-2 permeable+0.8442
P-glycoprotein substrateNon-substrate0.6909
P-glycoprotein inhibitor INon-inhibitor0.8332
P-glycoprotein inhibitor IINon-inhibitor0.9535
Renal organic cation transporterNon-inhibitor0.8538
CYP450 2C9 substrateNon-substrate0.7443
CYP450 2D6 substrateNon-substrate0.7634
CYP450 3A4 substrateNon-substrate0.6525
CYP450 1A2 substrateInhibitor0.5104
CYP450 2C9 inhibitorNon-inhibitor0.8275
CYP450 2D6 inhibitorNon-inhibitor0.9335
CYP450 2C19 inhibitorNon-inhibitor0.6446
CYP450 3A4 inhibitorNon-inhibitor0.8633
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.536
Ames testNon AMES toxic0.8983
CarcinogenicityNon-carcinogens0.8213
BiodegradationNot ready biodegradable0.7336
Rat acute toxicity2.6495 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7361
hERG inhibition (predictor II)Non-inhibitor0.9061
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-3900000000-16e8174e5774c71e3f70
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-2900000000-375aa447d1cccf12747d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-29b83381ad841277e9b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-8900000000-7101e1808d63a913f5a2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-df10e659d6f376e6df24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-9500000000-a28ac06c4bf36540eb05
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-7900000000-42249e20db452df2d3a4
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]-137.0791945
predicted
DarkChem Lite v0.1.0
[M-H]-132.05638
predicted
DeepCCS 1.0 (2019)
[M+H]+137.7115945
predicted
DarkChem Lite v0.1.0
[M+H]+134.62419
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.1141945
predicted
DarkChem Lite v0.1.0
[M+Na]+143.64296
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 June 12, 2020 16:52