Identification
- Generic Name
- naphthalene-1,2,4,5,7-pentol
- DrugBank Accession Number
- DB06915
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for naphthalene-1,2,4,5,7-pentol (DB06915)
- Weight
- Average: 208.1675
Monoisotopic: 208.037173366 - Chemical Formula
- C10H8O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthols and derivatives
- Direct Parent
- Naphthols and derivatives
- Alternative Parents
- Hydroquinones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Polyols / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 1-naphthol / 2-naphthol / Aromatic homopolycyclic compound / Hydrocarbon derivative / Hydroquinone / Organic oxygen compound / Organooxygen compound / Polyol
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IISYZEMBGRNYTH-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
- IUPAC Name
- naphthalene-1,2,4,5,7-pentol
- SMILES
- OC1=CC(O)=C2C(O)=CC(O)=C(O)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448669
- PubChem Substance
- 99443386
- ChemSpider
- 395397
- ZINC
- ZINC000006524423
- PDBe Ligand
- 226
- PDB Entries
- 2nz5
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 1.65 mg/mL ALOGPS logP 0.66 ALOGPS logP 1.44 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 8.48 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 101.15 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 52.41 m3·mol-1 Chemaxon Polarizability 19.17 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9578 Blood Brain Barrier - 0.6233 Caco-2 permeable - 0.5858 P-glycoprotein substrate Non-substrate 0.53 P-glycoprotein inhibitor I Non-inhibitor 0.9577 P-glycoprotein inhibitor II Non-inhibitor 0.9806 Renal organic cation transporter Non-inhibitor 0.9163 CYP450 2C9 substrate Non-substrate 0.8014 CYP450 2D6 substrate Non-substrate 0.898 CYP450 3A4 substrate Non-substrate 0.6474 CYP450 1A2 substrate Inhibitor 0.9276 CYP450 2C9 inhibitor Non-inhibitor 0.5453 CYP450 2D6 inhibitor Non-inhibitor 0.8513 CYP450 2C19 inhibitor Non-inhibitor 0.88 CYP450 3A4 inhibitor Non-inhibitor 0.7358 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5135 Ames test AMES toxic 0.8177 Carcinogenicity Non-carcinogens 0.9238 Biodegradation Not ready biodegradable 0.825 Rat acute toxicity 1.8948 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9507 hERG inhibition (predictor II) Non-inhibitor 0.8162
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
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52