2,2-bis(4-hydroxy-3-tert-butylphenyl)propane

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
2,2-bis(4-hydroxy-3-tert-butylphenyl)propane
DrugBank Accession Number
DB13008
Background

TBD has been used in trials studying the treatment of Adenocarcinoma.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 340.507
Monoisotopic: 340.24023027
Chemical Formula
C23H32O2
Synonyms
  • TBD

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Bisphenols
Alternative Parents
Phenylpropanes / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Bisphenol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol / Phenylpropane
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
OKF3E6VGQB
CAS number
79-96-9
InChI Key
ZDRSNHRWLQQICP-UHFFFAOYSA-N
InChI
InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3
IUPAC Name
2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenol
SMILES
CC(C)(C)C1=CC(=CC=C1O)C(C)(C)C1=CC=C(O)C(=C1)C(C)(C)C

References

General References
Not Available
PubChem Compound
66237
PubChem Substance
347829144
ChemSpider
59622
RxNav
2267021
ZINC
ZINC000002565953

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000672 mg/mLALOGPS
logP6.55ALOGPS
logP7.14Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)10.4Chemaxon
pKa (Strongest Basic)-5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity116.61 m3·mol-1Chemaxon
Polarizability40.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-2449000000-a530fe008bcca8adacef
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1119000000-68ecc4e09b764274b531
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0944000000-a227140f1de257cc1520
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-88c5973eb2b7dda90a78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0109000000-947e42c011e49b195f4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-4694000000-3c81d4ce76c908df8656
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-0129000000-7d900b2f998a9b812ee6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.4073087
predicted
DarkChem Lite v0.1.0
[M-H]-191.75893
predicted
DeepCCS 1.0 (2019)
[M+H]+204.6054087
predicted
DarkChem Lite v0.1.0
[M+H]+194.1584
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.7309087
predicted
DarkChem Lite v0.1.0
[M+Na]+201.3196
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:02 / Updated at June 12, 2020 16:53