M-Cresol

Targets (1)

Identification

Name
M-Cresol
Accession Number
DB01776  (EXPT01026)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
3D
Similar Structures
Synonyms
  • 3-Cresol
  • 3-Methylphenol
  • m-Cresylic acid
  • m-Kresol
  • meta-Cresol
  • Metacresol
External IDs
FEMA NO. 3530 / NSC-8768
Categories
UNII
GGO4Y809LO
CAS number
108-39-4
Weight
Average: 108.1378
Monoisotopic: 108.057514878
Chemical Formula
C7H8O
InChI Key
RLSSMJSEOOYNOY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
IUPAC Name
3-methylphenol
SMILES
CC1=CC=CC(O)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInsulinNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Gerd Leston, "Preparation of 5-sec-alkyl-m-cresol." U.S. Patent US3992455, issued September, 1963.

US3992455
General References
Not Available
External Links
Human Metabolome Database
HMDB0002048
KEGG Drug
D04951
KEGG Compound
C01467
PubChem Compound
342
PubChem Substance
46508491
ChemSpider
21105871
BindingDB
50008548
ChEBI
17231
ChEMBL
CHEMBL298312
HET
CRS
Wikipedia
M-Cresol
PDB Entries
1ev3 / 1ev6 / 1uz9 / 1zeh / 1zei / 2omg / 4e7v / 4gbc / 4gbi / 4gbk …
show 3 more

Clinical Trials

Clinical Trials
Not Available

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)11.8 °CPhysProp
boiling point (°C)202.2 °CPhysProp
water solubility2.27E+004 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.96HANSCH,C ET AL. (1995)
logS-0.68ADME Research, USCD
pKa10.1 (at 25 °C)PEARCE,PJ & SIMKINS,RJJ (1968)
Predicted Properties
PropertyValueSource
Water Solubility25.1 mg/mLALOGPS
logP1.93ALOGPS
logP2.18ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)10.13ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.08 m3·mol-1ChemAxon
Polarizability11.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.8911
Caco-2 permeable+0.9256
P-glycoprotein substrateNon-substrate0.7504
P-glycoprotein inhibitor INon-inhibitor0.9753
P-glycoprotein inhibitor IINon-inhibitor0.991
Renal organic cation transporterNon-inhibitor0.877
CYP450 2C9 substrateNon-substrate0.7251
CYP450 2D6 substrateNon-substrate0.8554
CYP450 3A4 substrateNon-substrate0.7152
CYP450 1A2 substrateInhibitor0.5105
CYP450 2C9 inhibitorNon-inhibitor0.9606
CYP450 2D6 inhibitorNon-inhibitor0.9789
CYP450 2C19 inhibitorNon-inhibitor0.9343
CYP450 3A4 inhibitorNon-inhibitor0.9324
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.887
Ames testNon AMES toxic0.9513
CarcinogenicityNon-carcinogens0.735
BiodegradationReady biodegradable0.6121
Rat acute toxicity2.5863 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8281
hERG inhibition (predictor II)Non-inhibitor0.9609
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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-6900000000-f2082b2d78602454887c
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9700000000-987a7fd82a03c828f2f6
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-5900000000-80356192ec6d2f2cce17
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014l-3900000000-5be628cfaed43892ecb6
Mass Spectrum (Electron Ionization)MSsplash10-0a4i-9800000000-f9433af649d30cc0e317
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0a4i-4900000000-ff165ee98ef540125c4f
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00kf-9000000000-606fcb6bc90a29dd8728
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-014i-9000000000-dcdf60701ebd4f253aff
MS/MS Spectrum - EI-B (VARIAN MAT-44) , PositiveLC-MS/MSsplash10-0a4i-6900000000-8a57217dc9acf65664ce
MS/MS Spectrum - EI-B (HITACHI RMU-6L) , PositiveLC-MS/MSsplash10-0a4i-9700000000-987a7fd82a03c828f2f6
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0a4i-5900000000-80356192ec6d2f2cce17
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Cresols
Direct Parent
Meta cresols
Alternative Parents
Toluenes / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
M-cresol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Toluene / Monocyclic benzene moiety / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
cresol (CHEBI:17231) / a methylphenol (CPD-112)

Targets

Details1. Insulin
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protease binding
Specific Function
Insulin decreases blood glucose concentration. It increases cell permeability to monosaccharides, amino acids and fatty acids. It accelerates glycolysis, the pentose phosphate cycle, and glycogen s...
Gene Name
INS
Uniprot ID
P01308
Uniprot Name
Insulin
Molecular Weight
11980.795 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 04, 2018 19:23