M-Cresol
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Identification
- Generic Name
- M-Cresol
- DrugBank Accession Number
- DB01776
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 108.1378
Monoisotopic: 108.057514878 - Chemical Formula
- C7H8O
- Synonyms
- 3-Cresol
- 3-Methylphenol
- m-Cresylic acid
- m-Kresol
- meta-Cresol
- Metacresol
- External IDs
- FEMA NO. 3530
- NSC-8768
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInsulin Not Available Humans - 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 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
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / M-cresol / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound / Toluene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- cresol (CHEBI:17231) / a methylphenol (CPD-112)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GGO4Y809LO
- CAS number
- 108-39-4
- 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
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
- 1367170
- ChEBI
- 17231
- ChEMBL
- CHEMBL298312
- ZINC
- ZINC000000897141
- PDBe Ligand
- CRS
- Wikipedia
- M-Cresol
- PDB Entries
- 1ev3 / 1ev6 / 1uz9 / 1zeh / 1zei / 2omg / 4e7v / 4gbc / 4gbi / 4gbk … show 6 more
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) 11.8 °C PhysProp boiling point (°C) 202.2 °C PhysProp water solubility 2.27E+004 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.96 HANSCH,C ET AL. (1995) logS -0.68 ADME Research, USCD pKa 10.1 (at 25 °C) PEARCE,PJ & SIMKINS,RJJ (1968) - Predicted Properties
Property Value Source Water Solubility 25.1 mg/mL ALOGPS logP 1.93 ALOGPS logP 2.18 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 10.13 Chemaxon pKa (Strongest Basic) -5.5 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 0 Chemaxon Refractivity 33.08 m3·mol-1 Chemaxon Polarizability 11.91 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 + 0.996 Blood Brain Barrier + 0.8911 Caco-2 permeable + 0.9256 P-glycoprotein substrate Non-substrate 0.7504 P-glycoprotein inhibitor I Non-inhibitor 0.9753 P-glycoprotein inhibitor II Non-inhibitor 0.991 Renal organic cation transporter Non-inhibitor 0.877 CYP450 2C9 substrate Non-substrate 0.7251 CYP450 2D6 substrate Non-substrate 0.8554 CYP450 3A4 substrate Non-substrate 0.7152 CYP450 1A2 substrate Inhibitor 0.5105 CYP450 2C9 inhibitor Non-inhibitor 0.9606 CYP450 2D6 inhibitor Non-inhibitor 0.9789 CYP450 2C19 inhibitor Non-inhibitor 0.9343 CYP450 3A4 inhibitor Non-inhibitor 0.9324 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.887 Ames test Non AMES toxic 0.9513 Carcinogenicity Non-carcinogens 0.735 Biodegradation Ready biodegradable 0.6121 Rat acute toxicity 2.5863 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8281 hERG inhibition (predictor II) Non-inhibitor 0.9609
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 117.9301568 predictedDarkChem Lite v0.1.0 [M-H]- 118.0136568 predictedDarkChem Lite v0.1.0 [M-H]- 118.2229568 predictedDarkChem Lite v0.1.0 [M-H]- 118.1045568 predictedDarkChem Lite v0.1.0 [M-H]- 118.15109 predictedDeepCCS 1.0 (2019) [M+H]+ 118.7665568 predictedDarkChem Lite v0.1.0 [M+H]+ 118.8707568 predictedDarkChem Lite v0.1.0 [M+H]+ 119.0130568 predictedDarkChem Lite v0.1.0 [M+H]+ 119.0306568 predictedDarkChem Lite v0.1.0 [M+H]+ 121.37164 predictedDeepCCS 1.0 (2019) [M+Na]+ 118.3986568 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.2188568 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.3707568 predictedDarkChem Lite v0.1.0 [M+Na]+ 118.4251568 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.93175 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInsulin
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52