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Identification
NameM-Cresol
Accession NumberDB01776  (EXPT01026)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number108-39-4
WeightAverage: 108.1378
Monoisotopic: 108.057514878
Chemical FormulaC7H8O
InChI KeyInChIKey=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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentMeta Cresols
Alternative parentsToluenes; Polyamines; Enols
Substituentstoluene; polyamine; enol
Classification descriptionThis compound belongs to the meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and an hydroxyl group at ring positions 1 and 3, respectively.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9606
CYP450 2D6 substrate Non-inhibitor 0.9789
CYP450 2C19 substrate Non-inhibitor 0.9343
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point11.8 °CPhysProp
boiling point202.2 °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 solubility2.51e+01 g/lALOGPS
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 area20.23ChemAxon
rotatable bond count0ChemAxon
refractivity33.08ChemAxon
polarizability11.91ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis Reference

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

US3992455
General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD04951
KEGG CompoundC01467
PubChem Compound342
PubChem Substance46508491
ChemSpider21105871
ChEBI17231
ChEMBL
HETCRS
Drug Product Database332984
WikipediaM-Cresol
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Insulin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Insulin P01308 Details

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
  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
  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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15