NAV

5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol

Identification

Generic Name
5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol
DrugBank Accession Number
DB04449
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 212.1993
Monoisotopic: 212.068473494
Chemical Formula
C10H12O5
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Methoxyphenols
Direct Parent
Methoxyphenols
Alternative Parents
Cinnamyl alcohols / Styrenes / Phenoxy compounds / Methoxybenzenes / Catechols / Anisoles / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Carbonyl hydrates
show 1 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Carbonyl hydrate / Catechol / Cinnamyl alcohol / Ether / Hydrocarbon derivative
show 8 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QQVLKPZAOPJJCB-NSCUHMNNSA-N
InChI
InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
IUPAC Name
5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol
SMILES
COC1=CC(\C=C\C(O)O)=CC(O)=C1O

References

General References
Not Available
PubChem Compound
5288545
PubChem Substance
46506497
ChemSpider
4450689
ZINC
ZINC000008206678
PDBe Ligand
HFL
PDB Entries
1kyw

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.54 mg/mLALOGPS
logP0.05ALOGPS
logP0.69Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.46Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity54.65 m3·mol-1Chemaxon
Polarizability21.07 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7962
Blood Brain Barrier-0.6121
Caco-2 permeable+0.5086
P-glycoprotein substrateNon-substrate0.5112
P-glycoprotein inhibitor INon-inhibitor0.9243
P-glycoprotein inhibitor IINon-inhibitor0.9756
Renal organic cation transporterNon-inhibitor0.9166
CYP450 2C9 substrateNon-substrate0.7317
CYP450 2D6 substrateNon-substrate0.8849
CYP450 3A4 substrateNon-substrate0.6597
CYP450 1A2 substrateNon-inhibitor0.7687
CYP450 2C9 inhibitorNon-inhibitor0.8176
CYP450 2D6 inhibitorNon-inhibitor0.9621
CYP450 2C19 inhibitorNon-inhibitor0.8893
CYP450 3A4 inhibitorNon-inhibitor0.947
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.835
Ames testNon AMES toxic0.7441
CarcinogenicityNon-carcinogens0.9195
BiodegradationReady biodegradable0.7176
Rat acute toxicity1.9800 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9655
hERG inhibition (predictor II)Non-inhibitor0.957
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-MSsplash10-02ta-1910000000-db0e87e53c5595f9915d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0900000000-6e86a9f620b9d5b3d19d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0890000000-a9d022a7a300e68f5509
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-44e3f8eb368e2fbe7dbb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-e6baa697447f729ff2a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-4900000000-882c3d9d7acf63909799
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-2900000000-9639354fa9a760e10494
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]-146.54433
predicted
DeepCCS 1.0 (2019)
[M+H]+148.90236
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.05054
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52