P-Cresol

Identification

Generic Name
P-Cresol
DrugBank Accession Number
DB01688
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 108.1378
Monoisotopic: 108.057514878
Chemical Formula
C7H8O
Synonyms
Not Available
External IDs
  • FEMA NO. 2337
  • NSC-3696

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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
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 2 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0a4i-6900000000-27534de20ade11dd5454
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/MSsplash10-0a4l-9500000000-b1e06f9444cd987abd38
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-1efe4333db4e504388ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-bbebb5d555b297b5c3fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-37d849c9732d3ffbec51
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9000000000-4c47ceba116f33e689e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d3a2cc7bb83a66272db1
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
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-118.4189568
predicted
DarkChem Lite v0.1.0
[M-H]-118.0384568
predicted
DarkChem Lite v0.1.0
[M-H]-118.1169568
predicted
DarkChem Lite v0.1.0
[M-H]-119.75282
predicted
DeepCCS 1.0 (2019)
[M+H]+119.0033568
predicted
DarkChem Lite v0.1.0
[M+H]+118.8588568
predicted
DarkChem Lite v0.1.0
[M+H]+119.2152568
predicted
DarkChem Lite v0.1.0
[M+H]+123.033516
predicted
DeepCCS 1.0 (2019)
[M+Na]+118.1345568
predicted
DarkChem Lite v0.1.0
[M+Na]+118.3024568
predicted
DarkChem Lite v0.1.0
[M+Na]+118.2661568
predicted
DarkChem Lite v0.1.0
[M+Na]+131.65749
predicted
DeepCCS 1.0 (2019)

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51