Identification

Generic Name
DECANE-1-THIOL
DrugBank Accession Number
DB07611
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 174.347
Monoisotopic: 174.144221394
Chemical Formula
C10H22S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-oxoacyl-[acyl-carrier-protein] synthase 3Not AvailableMycobacterium tuberculosis
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
Adverseeffects
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thiols
Sub Class
Alkylthiols
Direct Parent
Alkylthiols
Alternative Parents
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkylthiol / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VTXVGVNLYGSIAR-UHFFFAOYSA-N
InChI
InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
IUPAC Name
decane-1-thiol
SMILES
CCCCCCCCCCS

References

General References
Not Available
PubChem Compound
8917
PubChem Substance
99444082
ChemSpider
8577
ZINC
ZINC000016052462
PDBe Ligand
D1T
PDB Entries
2qo0 / 2qo1 / 2qx1

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 Solubility0.00308 mg/mLALOGPS
logP6.24ALOGPS
logP4.72ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.77 m3·mol-1ChemAxon
Polarizability23.8 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9701
Caco-2 permeable+0.761
P-glycoprotein substrateNon-substrate0.6414
P-glycoprotein inhibitor INon-inhibitor0.8506
P-glycoprotein inhibitor IINon-inhibitor0.7683
Renal organic cation transporterNon-inhibitor0.8522
CYP450 2C9 substrateNon-substrate0.806
CYP450 2D6 substrateNon-substrate0.7218
CYP450 3A4 substrateNon-substrate0.7331
CYP450 1A2 substrateNon-inhibitor0.519
CYP450 2C9 inhibitorNon-inhibitor0.8685
CYP450 2D6 inhibitorNon-inhibitor0.8551
CYP450 2C19 inhibitorNon-inhibitor0.8434
CYP450 3A4 inhibitorNon-inhibitor0.9178
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.709
Ames testNon AMES toxic0.9818
CarcinogenicityNon-carcinogens0.5123
BiodegradationNot ready biodegradable0.5848
Rat acute toxicity1.9425 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8965
hERG inhibition (predictor II)Non-inhibitor0.7623
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificity for long chain acyl-CoA such as myristoyl-CoA. Does not use acyl-CoA as primer. Its substrate specificity determines the biosynthesis of mycolic acid fatty acid chain, which is characteristic of mycobacterial cell wall.
Specific Function
3-oxoacyl-[acyl-carrier-protein] synthase activity
Gene Name
fabH
Uniprot ID
P9WNG3
Uniprot Name
3-oxoacyl-[acyl-carrier-protein] synthase 3
Molecular Weight
34872.13 Da
References
  1. 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 September 15, 2010 21:24 / Updated at June 12, 2020 16:52