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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyLawsone
Identification
- Name
- Lawsone
- Accession Number
- DB04744
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- 2-hydroxy-1,4-naphthalenedione
- 2-hydroxy-1,4-naphthoquinone
- 2-Hydroxynaphthoquinone
- External IDs
- NSC-27285 / NSC-52500 / NSC-8625
- Categories
- UNII
- TLH4A6LV1W
- CAS number
- 83-72-7
- Weight
- Average: 174.1528
Monoisotopic: 174.031694058 - Chemical Formula
- C10H6O3
- InChI Key
- CSFWPUWCSPOLJW-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
- IUPAC Name
- 2-hydroxy-1,4-dihydronaphthalene-1,4-dione
- SMILES
- OC1=CC(=O)C2=CC=CC=C2C1=O
Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PDB Entries
- 2d0e
Clinical Trials
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
Property Value Source Water Solubility 1.8 mg/mL ALOGPS logP 0.99 ALOGPS logP 0.98 ChemAxon logS -2 ALOGPS pKa (Strongest Acidic) 8.02 ChemAxon pKa (Strongest Basic) -4.2 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 54.37 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 48.15 m3·mol-1 ChemAxon Polarizability 16.42 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8282 Caco-2 permeable + 0.7343 P-glycoprotein substrate Non-substrate 0.5873 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Non-inhibitor 0.8995 Renal organic cation transporter Non-inhibitor 0.8735 CYP450 2C9 substrate Non-substrate 0.7873 CYP450 2D6 substrate Non-substrate 0.9245 CYP450 3A4 substrate Non-substrate 0.6861 CYP450 1A2 substrate Inhibitor 0.9206 CYP450 2C9 inhibitor Inhibitor 0.7177 CYP450 2D6 inhibitor Non-inhibitor 0.8078 CYP450 2C19 inhibitor Non-inhibitor 0.7624 CYP450 3A4 inhibitor Non-inhibitor 0.9078 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5311 Ames test AMES toxic 0.9107 Carcinogenicity Non-carcinogens 0.9077 Biodegradation Not ready biodegradable 0.8819 Rat acute toxicity 3.0215 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9541 hERG inhibition (predictor II) Non-inhibitor 0.931
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthoquinones
- Direct Parent
- Naphthoquinones
- Alternative Parents
- Quinones / Aryl ketones / Vinylogous acids / Enols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Naphthoquinone / Aryl ketone / Quinone / Vinylogous acid / Ketone / Enol / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthoquinone (CHEBI:44401) / alpha-Naphthoquinones (C10368)
Drug created on September 11, 2007 11:49 / Updated on November 02, 2018 06:04