Isoamyl alcohol

Identification

Name
Isoamyl alcohol
Accession Number
DB02296  (EXPT01910)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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
Categories
UNII
DEM9NIT1J4
CAS number
123-51-3
Weight
Average: 88.1482
Monoisotopic: 88.088815006
Chemical Formula
C5H12O
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReninNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Leucine DegradationMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
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/MSsplash10-00dr-9000000000-7bbd6dbb0b9915076ca1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-c74cb455e67c059f399c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9000000000-f827e13ae4abb1b14fbb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-9000000000-7bbd6dbb0b9915076ca1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-c74cb455e67c059f399c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9000000000-f827e13ae4abb1b14fbb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-7264596be9d872886688
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-9000000000-cc98e6ceeea595509f4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9000000000-c1813a13047771c3400a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-7264596be9d872886688
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-9000000000-cc98e6ceeea595509f4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9000000000-c1813a13047771c3400a
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Hydrocarbon derivative / Primary alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, alkyl alcohol (CHEBI:15837) / Fatty alcohols (LMFA05000108) / a small molecule (CPD-7032)

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:15