P-Cresol

Identification

Name
P-Cresol
Accession Number
DB01688  (EXPT02525)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 2337 / NSC-3696
Categories
UNII
1MXY2UM8NV
CAS number
106-44-5
Weight
Average: 108.1378
Monoisotopic: 108.057514878
Chemical Formula
C7H8O
InChI Key
IWDCLRJOBJJRNH-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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
PathwayCategory
Tyrosine BiosynthesisMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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 References
Not Available
External Links
Human Metabolome Database
HMDB0001858
KEGG Compound
C01468
PubChem Compound
2879
PubChem Substance
46508410
ChemSpider
13839082
BindingDB
50008543
ChEBI
17847
ChEMBL
CHEMBL16645
HET
PCR
Wikipedia
P-Cresol
PDB Entries
1diq / 1jhu / 1jhv / 3q14 / 4hdm / 4kqj / 4kqk / 5frv / 5k1q / 5tdu

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)35.5 °CPhysProp
boiling point (°C)201.9 °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 Solubility23.1 mg/mLALOGPS
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
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-5900000000-1d2bdfde621a5af9be73
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-5900000000-b76093f53701327ab25f
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-4900000000-7d25deb1e39c6ef4866f
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-7900000000-15d473146e11e4b049b2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014l-4900000000-14fef90a661a09457976
Mass Spectrum (Electron Ionization)MSsplash10-0a4i-6900000000-729e6f5bdb0da3ed9ded
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0a4i-5900000000-ab55ada5cae0538f383e
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-385a7a99e0409c7f060d
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-02tl-9000000000-205f4e5245868e9debcc
MS/MS Spectrum - EI-B (VARIAN MAT-44) , PositiveLC-MS/MSsplash10-0a4i-5900000000-fd438231ac0ed75fdf09
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0a4i-5900000000-b76093f53701327ab25f
MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , PositiveLC-MS/MSsplash10-0a4i-4900000000-7d25deb1e39c6ef4866f
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-0a4i-7900000000-0cdab17a1a95f3e65f45
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 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Cresols
Direct Parent
Para cresols
Alternative Parents
Toluenes / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
P-cresol / 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:17847) / a methylphenol (CPD-108)

Targets

Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Specific Function
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
Gene Name
cobT
Uniprot ID
Q05603
Uniprot Name
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Molecular Weight
36612.305 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]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:08