Butyl alcohol
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Butyl alcohol
- DrugBank Accession Number
- DB02145
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 74.1216
Monoisotopic: 74.073164942 - Chemical Formula
- C4H10O
- Synonyms
- 1-butanol
- Butan-1-ol
- Butanol
- N-butanol
- N-butyl alcohol
- External IDs
- FEMA NO. 2178
- NSC-62782
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHaloalkane dehalogenase Not Available Pseudomonas paucimobilis - 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:28885) / Fatty alcohols (LMFA05000109) / a primary alcohol (BUTANOL)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8PJ61P6TS3
- CAS number
- 71-36-3
- InChI Key
- LRHPLDYGYMQRHN-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
- IUPAC Name
- butan-1-ol
- SMILES
- CCCCO
References
- Synthesis Reference
Howard H. Chou, Jay D. Keasling, "Host Cells and Methods for Producing 3-Methyl-2-buten-1-ol, 3-Methyl-3-buten-1-ol, and 3-Methyl-butan-1-ol." U.S. Patent US20100205855, issued August 19, 2010.
US20100205855- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0004327
- KEGG Drug
- D03200
- KEGG Compound
- C06142
- PubChem Compound
- 263
- PubChem Substance
- 46507086
- ChemSpider
- 258
- BindingDB
- 36173
- 1310579
- ChEBI
- 28885
- ChEMBL
- CHEMBL14245
- ZINC
- ZINC000001530354
- PDBe Ligand
- 1BO
- Wikipedia
- Butanol
- PDB Entries
- 1g4h / 1okx / 1ooh / 1yky / 2huf / 2huu / 2vdg / 3b6x / 3et2 / 3s3e … show 20 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data0 Completed Basic Science Neurodegenerative Disorders 1 somestatus stop reason just information to hide 0 Recruiting Basic Science Cardiovascular Disease (CVD) / Healthy Volunteers (HV) 1 somestatus stop reason just information to hide 0 Recruiting Basic Science Coronavirus Disease 2019 (COVID‑19) / Myofascial Pain Syndrome 1 somestatus stop reason just information to hide
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -89.8 °C PhysProp boiling point (°C) 117.7 °C PhysProp water solubility 6.32E+004 mg/L (at 25 °C) TEWARI,YB ET AL. (1982) logP 0.88 HANSCH,C ET AL. (1995) pKa 16.1 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979) - Predicted Properties
Property Value Source Water Solubility 158.0 mg/mL ALOGPS logP 0.84 ALOGPS logP 0.81 Chemaxon logS 0.33 ALOGPS pKa (Strongest Acidic) 16.95 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 22.13 m3·mol-1 Chemaxon Polarizability 9.21 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 + 0.9975 Blood Brain Barrier + 0.9671 Caco-2 permeable + 0.7735 P-glycoprotein substrate Non-substrate 0.6911 P-glycoprotein inhibitor I Non-inhibitor 0.9271 P-glycoprotein inhibitor II Non-inhibitor 0.9763 Renal organic cation transporter Non-inhibitor 0.9056 CYP450 2C9 substrate Non-substrate 0.7943 CYP450 2D6 substrate Non-substrate 0.8739 CYP450 3A4 substrate Non-substrate 0.7518 CYP450 1A2 substrate Non-inhibitor 0.5346 CYP450 2C9 inhibitor Non-inhibitor 0.9197 CYP450 2D6 inhibitor Non-inhibitor 0.9353 CYP450 2C19 inhibitor Non-inhibitor 0.9112 CYP450 3A4 inhibitor Non-inhibitor 0.9519 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9359 Ames test Non AMES toxic 0.9323 Carcinogenicity Non-carcinogens 0.5097 Biodegradation Ready biodegradable 0.9561 Rat acute toxicity 1.6978 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.914 hERG inhibition (predictor II) Non-inhibitor 0.9084
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 106.0281407 predictedDarkChem Lite v0.1.0 [M-H]- 106.0451407 predictedDarkChem Lite v0.1.0 [M-H]- 106.0840407 predictedDarkChem Lite v0.1.0 [M-H]- 122.78949 predictedDeepCCS 1.0 (2019) [M+H]+ 106.7156407 predictedDarkChem Lite v0.1.0 [M+H]+ 106.6434407 predictedDarkChem Lite v0.1.0 [M+H]+ 106.7358407 predictedDarkChem Lite v0.1.0 [M+H]+ 124.68489 predictedDeepCCS 1.0 (2019) [M+Na]+ 106.0925407 predictedDarkChem Lite v0.1.0 [M+Na]+ 106.0597407 predictedDarkChem Lite v0.1.0 [M+Na]+ 106.0240407 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.88246 predictedDeepCCS 1.0 (2019)
Targets
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1. Haloalkane dehalogenase
Unknown
References
Drug created at June 13, 2005 13:24 / Updated at November 09, 2021 18:49