NAV

Isoamyl alcohol

Identification

Generic Name
Isoamyl alcohol
DrugBank Accession Number
DB02296
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 88.1482
Monoisotopic: 88.088815006
Chemical Formula
C5H12O
Synonyms
  • 2-methyl-4-butanol
  • 3-methyl-1-butanol
  • 3-Methylbutanol
  • Isoamylol
  • Isobutylcarbinol
  • Isopentanol
  • Isopentyl alcohol
External IDs
  • FEMA NO. 2057
  • NSC-1029
  • NSC-7905
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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
UReninNot 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 primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Primary alcohols
Alternative Parents
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, alkyl alcohol (CHEBI:15837) / Fatty alcohols (LMFA05000108) / a small molecule (CPD-7032)
Affected organisms
Not Available

Chemical Identifiers

UNII
DEM9NIT1J4
CAS number
123-51-3
InChI Key
PHTQWCKDNZKARW-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
IUPAC Name
3-methylbutan-1-ol
SMILES
CC(C)CCO

References

General References
Not Available
Human Metabolome Database
HMDB0006007
KEGG Compound
C07328
PubChem Compound
31260
PubChem Substance
46508883
ChemSpider
29000
ChEBI
15837
ChEMBL
CHEMBL372396
ZINC
ZINC000000896830
Wikipedia
Isoamyl_alcohol

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 Solubility38.0 mg/mLALOGPS
logP1.33ALOGPS
logP1.09Chemaxon
logS-0.37ALOGPS
pKa (Strongest Acidic)17.17Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity26.68 m3·mol-1Chemaxon
Polarizability11.03 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9901
Blood Brain Barrier+0.9801
Caco-2 permeable+0.7841
P-glycoprotein substrateNon-substrate0.706
P-glycoprotein inhibitor INon-inhibitor0.9464
P-glycoprotein inhibitor IINon-inhibitor0.9751
Renal organic cation transporterNon-inhibitor0.895
CYP450 2C9 substrateNon-substrate0.7816
CYP450 2D6 substrateNon-substrate0.8296
CYP450 3A4 substrateNon-substrate0.6683
CYP450 1A2 substrateNon-inhibitor0.7957
CYP450 2C9 inhibitorNon-inhibitor0.9581
CYP450 2D6 inhibitorNon-inhibitor0.9572
CYP450 2C19 inhibitorNon-inhibitor0.9398
CYP450 3A4 inhibitorNon-inhibitor0.9714
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9721
Ames testNon AMES toxic0.9336
CarcinogenicityCarcinogens 0.5432
BiodegradationReady biodegradable0.9084
Rat acute toxicity1.7952 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9358
hERG inhibition (predictor II)Non-inhibitor0.9201
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-MSsplash10-0006-9000000000-21a2665671fd17ea55ce
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-e1eb02399a8e4a0e1d71
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-8f690089412de62c1345
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-7c2ce9899425d009c30d
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-bf852ef18965656b4e96
Mass Spectrum (Electron Ionization)MSsplash10-052f-9000000000-370bf1c231476fa54243
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-ca99a2ff13c76907adfe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-44f1682952e4f10eb4f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9000000000-bfb30bd9b64d3720a15c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-0cc382cb37a72e8fd0f3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-14eeca707be504e2760b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9000000000-8ac404cdc3595db6a9f1
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-113.3480632
predicted
DarkChem Lite v0.1.0
[M-H]-113.4984632
predicted
DarkChem Lite v0.1.0
[M-H]-113.2452632
predicted
DarkChem Lite v0.1.0
[M-H]-113.4073632
predicted
DarkChem Lite v0.1.0
[M-H]-124.94484
predicted
DeepCCS 1.0 (2019)
[M+H]+114.1376632
predicted
DarkChem Lite v0.1.0
[M+H]+114.4028632
predicted
DarkChem Lite v0.1.0
[M+H]+114.1152632
predicted
DarkChem Lite v0.1.0
[M+H]+114.2500632
predicted
DarkChem Lite v0.1.0
[M+H]+127.481834
predicted
DeepCCS 1.0 (2019)
[M+Na]+113.2602632
predicted
DarkChem Lite v0.1.0
[M+Na]+113.8130632
predicted
DarkChem Lite v0.1.0
[M+Na]+113.2727632
predicted
DarkChem Lite v0.1.0
[M+Na]+113.3576632
predicted
DarkChem Lite v0.1.0
[M+Na]+135.98463
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Renin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of b...
Gene Name
REN
Uniprot ID
P00797
Uniprot Name
Renin
Molecular Weight
45057.125 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]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14