Adamantanone
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Identification
- Generic Name
- Adamantanone
- DrugBank Accession Number
- DB02125
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 150.2176
Monoisotopic: 150.10446507 - Chemical Formula
- C10H14O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas putida - 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as adamantanones. These are organic compounds containing a ketone group is attached to the adamantane (tricyclo[3.3.1.1]decane) ring.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Adamantanones
- Alternative Parents
- Organic oxides / Hydrocarbon derivatives
- Substituents
- Adamantanone / Aliphatic homopolycyclic compound / Hydrocarbon derivative / Organic oxide
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UI7W503L08
- CAS number
- 700-58-3
- InChI Key
- IYKFYARMMIESOX-SPJNRGJMSA-N
- InChI
- InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+
- IUPAC Name
- (1r,3r,5r,7r)-adamantan-2-one
- SMILES
- O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
References
- Synthesis Reference
Kiyoshi Otsuka, "Process for producing adamantanol and adamantanone." U.S. Patent US20040199022, issued October 07, 2004.
US20040199022- General References
- Not Available
- External Links
- PDB Entries
- 5cpp
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 270 °C Not Available - Predicted Properties
Property Value Source Water Solubility 0.335 mg/mL ALOGPS logP 3.09 ALOGPS logP 2.22 Chemaxon logS -2.6 ALOGPS pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 42.89 m3·mol-1 Chemaxon Polarizability 16.73 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9667 Caco-2 permeable + 0.8493 P-glycoprotein substrate Non-substrate 0.7649 P-glycoprotein inhibitor I Non-inhibitor 0.8305 P-glycoprotein inhibitor II Non-inhibitor 0.828 Renal organic cation transporter Non-inhibitor 0.7764 CYP450 2C9 substrate Non-substrate 0.8209 CYP450 2D6 substrate Non-substrate 0.8979 CYP450 3A4 substrate Non-substrate 0.7003 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.9003 CYP450 2D6 inhibitor Non-inhibitor 0.9391 CYP450 2C19 inhibitor Non-inhibitor 0.8744 CYP450 3A4 inhibitor Non-inhibitor 0.9454 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8051 Ames test Non AMES toxic 0.6418 Carcinogenicity Non-carcinogens 0.8819 Biodegradation Not ready biodegradable 0.8223 Rat acute toxicity 2.3353 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8855 hERG inhibition (predictor II) Non-inhibitor 0.9305
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-0900000000-02d24aa96e69c089600a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-399e050a20a19368d703 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0900000000-2b866162532c7ce3b771 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-ec35ccb48d3a0a09768b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-8240aadfe56159e12b5b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-ec35ccb48d3a0a09768b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-375be4228a78b9cf9343 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.45656 predictedDeepCCS 1.0 (2019) [M+H]+ 141.85213 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.97304 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCamphor 5-monooxygenase
- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Involved in a camphor oxidation system.
- Gene Name
- camC
- Uniprot ID
- P00183
- Uniprot Name
- Camphor 5-monooxygenase
- Molecular Weight
- 46668.8 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52