Thiocamphor
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Thiocamphor
- DrugBank Accession Number
- DB02851
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 168.299
Monoisotopic: 168.097271202 - Chemical Formula
- C10H16S
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Bicyclic monoterpenoids
- Alternative Parents
- Thioketones / Hydrocarbon derivatives
- Substituents
- Aliphatic homopolycyclic compound / Bicyclic monoterpenoid / Bornane monoterpenoid / Hydrocarbon derivative / Organosulfur compound / Thiocarbonyl group / Thioketone
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7WA22E7HFY
- CAS number
- 7519-74-6
- InChI Key
- AAADKYXUTOBAGS-XCBNKYQSSA-N
- InChI
- InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
- IUPAC Name
- (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
- SMILES
- [H][C@@]12CC[C@@](C)(C(=S)C1)C2(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1714210
- PubChem Substance
- 46506547
- ChemSpider
- 1363040
- ZINC
- ZINC000002028342
- PDBe Ligand
- TCM
- PDB Entries
- 8cpp
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.00847 mg/mL ALOGPS logP 3.78 ALOGPS logP 3.44 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 19.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 52.48 m3·mol-1 Chemaxon Polarizability 19.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.991 Blood Brain Barrier + 0.9853 Caco-2 permeable + 0.607 P-glycoprotein substrate Non-substrate 0.7237 P-glycoprotein inhibitor I Non-inhibitor 0.7531 P-glycoprotein inhibitor II Non-inhibitor 0.7557 Renal organic cation transporter Non-inhibitor 0.8292 CYP450 2C9 substrate Non-substrate 0.7956 CYP450 2D6 substrate Non-substrate 0.8054 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.7886 CYP450 2C9 inhibitor Non-inhibitor 0.8133 CYP450 2D6 inhibitor Non-inhibitor 0.9437 CYP450 2C19 inhibitor Non-inhibitor 0.8001 CYP450 3A4 inhibitor Non-inhibitor 0.7584 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7423 Ames test Non AMES toxic 0.841 Carcinogenicity Non-carcinogens 0.7321 Biodegradation Not ready biodegradable 0.981 Rat acute toxicity 1.5534 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9724 hERG inhibition (predictor II) Non-inhibitor 0.7468
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-4900000000-226301ad5b761953b928 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-0900000000-4c6830be77ef3ddb0aaa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-dab58fe3224c7523933d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bu3-3900000000-579d5e187fbda4c3dbc9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-3f045c25d59f60ea43c2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-f5378870cc98acb97d87 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9500000000-7d21adfb6faf2c6e983b 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]- 141.37698 predictedDeepCCS 1.0 (2019) [M+H]+ 143.55449 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.46703 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCamphor 5-monooxygenase
- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Involved in a camphor oxidation system.
- Specific Function
- camphor 5-monooxygenase activity
- Gene Name
- camC
- Uniprot ID
- P00183
- Uniprot Name
- Camphor 5-monooxygenase
- Molecular Weight
- 46668.8 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52