Identification
- Generic Name
- P-Cresol
- DrugBank Accession Number
- DB01688
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for P-Cresol (DB01688)
- Weight
- Average: 108.1378
Monoisotopic: 108.057514878 - Chemical Formula
- C7H8O
- Synonyms
- Not Available
- External IDs
- FEMA NO. 2337
- NSC-3696
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Not Available Salmonella 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 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
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound / P-cresol / Toluene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- cresol (CHEBI:17847) / a methylphenol (CPD-108)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1MXY2UM8NV
- CAS number
- 106-44-5
- 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
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
- ZINC
- ZINC000000897142
- PDBe Ligand
- PCR
- Wikipedia
- P-Cresol
- PDB Entries
- 1diq / 1jhu / 1jhv / 3q14 / 4hdm / 4kqj / 4kqk / 5frv / 5k1q / 5tdu … show 1 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) 35.5 °C PhysProp boiling point (°C) 201.9 °C PhysProp water solubility 2.15E+004 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.94 HANSCH,C ET AL. (1995) logS -0.7 ADME Research, USCD pKa 10.3 (at 25 °C) PEARCE,PJ & SIMKINS,RJJ (1968) - Predicted Properties
Property Value Source Water Solubility 23.1 mg/mL ALOGPS logP 1.95 ALOGPS logP 2.18 Chemaxon logS -0.67 ALOGPS pKa (Strongest Acidic) 10.36 Chemaxon pKa (Strongest Basic) -5.4 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 11.93 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
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51