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Identification
NameP-Cresol
Accession NumberDB01688  (EXPT02525)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number106-44-5
WeightAverage: 108.1378
Monoisotopic: 108.057514878
Chemical FormulaC7H8O
InChI KeyIWDCLRJOBJJRNH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
IUPAC Name
4-methylphenol
SMILES
CC1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentPara Cresols
Alternative parentsToluenes; Polyamines; Enols
Substituentstoluene; polyamine; enol
Classification descriptionThis compound belongs to the para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
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 point35.5 °CPhysProp
boiling point201.9 °CPhysProp
water solubility2.15E+004 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.94HANSCH,C ET AL. (1995)
logS-0.7ADME Research, USCD
pKa10.3 (at 25 °C)PEARCE,PJ & SIMKINS,RJJ (1968)
Predicted Properties
PropertyValueSource
Water Solubility23.1ALOGPS
logP1.95ALOGPS
logP2.18ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)10.36ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.08 m3·mol-1ChemAxon
Polarizability11.93 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraMS/MS1D NMR2D NMR
References
Synthesis Reference

Heliodoro Monroy, “Process of recovering BHT values from mother liquors of the crystallization of BHT obtained by alkylating p-cresol with isobutylene.” U.S. Patent US3940451, issued January, 1956.

US3940451
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01468
PubChem Compound2879
PubChem Substance46508410
ChemSpider13839082
ChEBI17847
ChEMBL
HETPCR
Drug Product Database332984
WikipediaP-Cresol
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase

Kind: protein

Organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

Pharmacological action: unknown

Components

Name UniProt ID Details
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 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

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