NAV

Chromanol

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

Identification

Generic Name
Chromanol
DrugBank Accession Number
DB13111
Background

Chromanol has been used in trials studying the treatment of Prostate Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 220.3074
Monoisotopic: 220.146329884
Chemical Formula
C14H20O2
Synonyms
Not Available
External IDs
  • APC-100
  • NSC-226236
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
2,2-dimethyl-1-benzopyrans
Alternative Parents
Alkyl aryl ethers / Benzenoids / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
2,2-dimethyl-1-benzopyran / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7G73627R36
CAS number
950-99-2
InChI Key
SEBPXHSZHLFWRL-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
IUPAC Name
2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol
SMILES
CC1=C(O)C(C)=C2CCC(C)(C)OC2=C1C

References

General References
Not Available
Human Metabolome Database
HMDB0040217
PubChem Compound
99479
PubChem Substance
347829235
ChemSpider
89875
ChEMBL
CHEMBL37676
ZINC
ZINC000000056973

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1, 2Unknown StatusTreatmentProstate Cancer1

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 Solubility0.359 mg/mLALOGPS
logP4.06ALOGPS
logP4.23Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.8Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity66.59 m3·mol-1Chemaxon
Polarizability25.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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-MSsplash10-0pi0-0970000000-486069530a0f16d41bba
GC-MS Spectrum - EI-BGC-MSsplash10-0300-4930000000-08d950865405837d6fca
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0290000000-fe53e5ef241e2989e0d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4i-0980000000-13a3cb6d0c25dd1e5030
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-22714fc98951d8a57571
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0490000000-96fc3eebc3f7d7dfdc32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-1900000000-f4a0b346316ae63e4599
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0910000000-948309af8eb31424059d
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]-159.3760908
predicted
DarkChem Lite v0.1.0
[M-H]-159.1449908
predicted
DarkChem Lite v0.1.0
[M-H]-151.40392
predicted
DeepCCS 1.0 (2019)
[M+H]+160.5485908
predicted
DarkChem Lite v0.1.0
[M+H]+159.8110908
predicted
DarkChem Lite v0.1.0
[M+H]+153.76192
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.8996908
predicted
DarkChem Lite v0.1.0
[M+Na]+159.4594908
predicted
DarkChem Lite v0.1.0
[M+Na]+159.85506
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:16 / Updated at June 12, 2020 16:53