NAV

Thiocamphor

Identification

Generic Name
Thiocamphor
DrugBank Accession Number
DB02851
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 168.299
Monoisotopic: 168.097271202
Chemical Formula
C10H16S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas 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
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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
PubChem Compound
1714210
PubChem Substance
46506547
ChemSpider
1363040
ZINC
ZINC000002028342
PDBe Ligand
TCM
PDB Entries
8cpp

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 Solubility0.00847 mg/mLALOGPS
logP3.78ALOGPS
logP3.44Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)19.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity52.48 m3·mol-1Chemaxon
Polarizability19.85 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.9853
Caco-2 permeable+0.607
P-glycoprotein substrateNon-substrate0.7237
P-glycoprotein inhibitor INon-inhibitor0.7531
P-glycoprotein inhibitor IINon-inhibitor0.7557
Renal organic cation transporterNon-inhibitor0.8292
CYP450 2C9 substrateNon-substrate0.7956
CYP450 2D6 substrateNon-substrate0.8054
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.7886
CYP450 2C9 inhibitorNon-inhibitor0.8133
CYP450 2D6 inhibitorNon-inhibitor0.9437
CYP450 2C19 inhibitorNon-inhibitor0.8001
CYP450 3A4 inhibitorNon-inhibitor0.7584
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7423
Ames testNon AMES toxic0.841
CarcinogenicityNon-carcinogens0.7321
BiodegradationNot ready biodegradable0.981
Rat acute toxicity1.5534 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9724
hERG inhibition (predictor II)Non-inhibitor0.7468
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-MSsplash10-0a4i-4900000000-226301ad5b761953b928
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-0900000000-4c6830be77ef3ddb0aaa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-dab58fe3224c7523933d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bu3-3900000000-579d5e187fbda4c3dbc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-3f045c25d59f60ea43c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-f5378870cc98acb97d87
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-7d21adfb6faf2c6e983b
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]-141.37698
predicted
DeepCCS 1.0 (2019)
[M+H]+143.55449
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.46703
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Camphor 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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