Identification
- Generic Name
- Isoamyl alcohol
- DrugBank Accession Number
- DB02296
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Isoamyl alcohol (DB02296)
- 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
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URenin Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 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
- External Links
- 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
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
Property Value Source Water Solubility 38.0 mg/mL ALOGPS logP 1.33 ALOGPS logP 1.09 Chemaxon logS -0.37 ALOGPS pKa (Strongest Acidic) 17.17 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 26.68 m3·mol-1 Chemaxon Polarizability 11.03 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9901 Blood Brain Barrier + 0.9801 Caco-2 permeable + 0.7841 P-glycoprotein substrate Non-substrate 0.706 P-glycoprotein inhibitor I Non-inhibitor 0.9464 P-glycoprotein inhibitor II Non-inhibitor 0.9751 Renal organic cation transporter Non-inhibitor 0.895 CYP450 2C9 substrate Non-substrate 0.7816 CYP450 2D6 substrate Non-substrate 0.8296 CYP450 3A4 substrate Non-substrate 0.6683 CYP450 1A2 substrate Non-inhibitor 0.7957 CYP450 2C9 inhibitor Non-inhibitor 0.9581 CYP450 2D6 inhibitor Non-inhibitor 0.9572 CYP450 2C19 inhibitor Non-inhibitor 0.9398 CYP450 3A4 inhibitor Non-inhibitor 0.9714 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9721 Ames test Non AMES toxic 0.9336 Carcinogenicity Carcinogens 0.5432 Biodegradation Ready biodegradable 0.9084 Rat acute toxicity 1.7952 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9358 hERG inhibition (predictor II) Non-inhibitor 0.9201
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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