NAV

tert-butanol

Identification

Generic Name
tert-butanol
DrugBank Accession Number
DB03900
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 74.1216
Monoisotopic: 74.073164942
Chemical Formula
C4H10O
Synonyms
  • 1,1-dimethylethanol
  • t-butanol
  • t-butyl alchohol
  • t-Butyl alcohol
  • t-Butylalkohol
  • tert-butanol
  • tert-butyl alcohol
  • tertiary-butyl alcohol
  • trimethylcarbinol
  • trimethylmethanol
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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
URibonuclease pancreaticNot AvailableHumans
UTriosephosphate isomeraseNot AvailableHumans
UMethionine aminopeptidase 2Not AvailableHumans
UBiphenyl-2,3-diol 1,2-dioxygenaseNot AvailableBurkholderia xenovorans (strain LB400)
UCalmodulinNot AvailableHumans
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Tertiary alcohols
Alternative Parents
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Tertiary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
tertiary alcohol (CHEBI:45895)
Affected organisms
Not Available

Chemical Identifiers

UNII
MD83SFE959
CAS number
75-65-0
InChI Key
DKGAVHZHDRPRBM-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
IUPAC Name
2-methylpropan-2-ol
SMILES
CC(C)(C)O

References

General References
Not Available
Human Metabolome Database
HMDB0031456
PubChem Compound
6386
PubChem Substance
46507480
ChemSpider
6146
RxNav
1363061
ChEBI
45895
ChEMBL
CHEMBL16502
ZINC
ZINC000001680021
PDBe Ligand
TBU
Wikipedia
Tert-Butyl_alcohol
PDB Entries
1bn5 / 1dkw / 1gaj / 1han / 1jju / 1kmy / 1knd / 1knf / 1kq0 / 1kq9 …
show 43 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility154.0 mg/mLALOGPS
logP0.7ALOGPS
logP0.54Chemaxon
logS0.32ALOGPS
pKa (Strongest Acidic)18.09Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity22.07 m3·mol-1Chemaxon
Polarizability8.94 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9862
Blood Brain Barrier+0.978
Caco-2 permeable+0.6881
P-glycoprotein substrateNon-substrate0.7704
P-glycoprotein inhibitor INon-inhibitor0.9371
P-glycoprotein inhibitor IINon-inhibitor0.9509
Renal organic cation transporterNon-inhibitor0.9401
CYP450 2C9 substrateNon-substrate0.8001
CYP450 2D6 substrateNon-substrate0.8739
CYP450 3A4 substrateNon-substrate0.5945
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9568
CYP450 2C19 inhibitorNon-inhibitor0.9231
CYP450 3A4 inhibitorNon-inhibitor0.9391
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9253
Ames testNon AMES toxic0.9518
CarcinogenicityCarcinogens 0.7451
BiodegradationNot ready biodegradable0.8245
Rat acute toxicity1.4633 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9788
hERG inhibition (predictor II)Non-inhibitor0.93
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-9000000000-65e69abee9404e664df2
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-71044e5a650abb3d5b60
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-e1e141eb4262f5c1a3e6
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-de7e1d9fd31a3d61613f
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-6712497b9eeb1353c71a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-95c44a65d9ecd753108c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-fc57583cbd13e0548d34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-df5740554065b459e4b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-b3a6c7fd1540fe3023fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-8350f988a2eb2760c043
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-c10d2b60bda69d1aa5d2
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]-105.0464407
predicted
DarkChem Lite v0.1.0
[M-H]-105.0360407
predicted
DarkChem Lite v0.1.0
[M-H]-105.0350407
predicted
DarkChem Lite v0.1.0
[M-H]-105.0892407
predicted
DarkChem Lite v0.1.0
[M-H]-123.39972
predicted
DeepCCS 1.0 (2019)
[M+H]+106.0369407
predicted
DarkChem Lite v0.1.0
[M+H]+105.6211407
predicted
DarkChem Lite v0.1.0
[M+H]+106.1052407
predicted
DarkChem Lite v0.1.0
[M+H]+105.8050407
predicted
DarkChem Lite v0.1.0
[M+H]+125.38346
predicted
DeepCCS 1.0 (2019)
[M+Na]+105.1845407
predicted
DarkChem Lite v0.1.0
[M+Na]+105.1268407
predicted
DarkChem Lite v0.1.0
[M+Na]+105.1245407
predicted
DarkChem Lite v0.1.0
[M+Na]+133.7632
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ribonuclease pancreatic
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ribonuclease a activity
Specific Function
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
Gene Name
RNASE1
Uniprot ID
P07998
Uniprot Name
Ribonuclease pancreatic
Molecular Weight
17644.125 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]
Details2. Triosephosphate isomerase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Not Available
Gene Name
TPI1
Uniprot ID
P60174
Uniprot Name
Triosephosphate isomerase
Molecular Weight
30790.785 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]
Details3. Methionine aminopeptidase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
Gene Name
METAP2
Uniprot ID
P50579
Uniprot Name
Methionine aminopeptidase 2
Molecular Weight
52891.145 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]
Details4. Biphenyl-2,3-diol 1,2-dioxygenase
Kind
Protein
Organism
Burkholderia xenovorans (strain LB400)
Pharmacological action
Unknown
General Function
Ferrous iron binding
Specific Function
Shows a preference for catechols with groups immediately adjacent to the hydroxyl substituents.
Gene Name
bphC
Uniprot ID
P47228
Uniprot Name
Biphenyl-2,3-diol 1,2-dioxygenase
Molecular Weight
32470.515 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]
Details5. Calmodulin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Titin binding
Specific Function
Calmodulin mediates the control of a large number of enzymes, ion channels, aquaporins and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number...
Gene Name
CALM1
Uniprot ID
P0DP23
Uniprot Name
Calmodulin
Molecular Weight
16837.47 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52