Butyl alcohol

Identification

Name
Butyl alcohol
Accession Number
DB02145  (EXPT00068)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Butan-1-ol
  • N-butyl alcohol
External IDs
FEMA NO. 2178 / NSC-62782
Categories
Not Available
UNII
8PJ61P6TS3
CAS number
71-36-3
Weight
Average: 74.1216
Monoisotopic: 74.073164942
Chemical Formula
C4H10O
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHaloalkane dehalogenaseNot AvailablePseudomonas 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
HMDB04327
KEGG Drug
D03200
KEGG Compound
C06142
PubChem Compound
263
PubChem Substance
46507086
ChemSpider
258
BindingDB
36173
ChEBI
28885
ChEMBL
CHEMBL14245
HET
1BO
PDB Entries
1g4h / 1okx / 1ooh / 1yky / 2huf / 2huu / 2vdg / 3b6x / 3et2 / 3s3e
show 5 more

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
PropertyValueSource
melting point (°C)-89.8 °CPhysProp
boiling point (°C)117.7 °CPhysProp
water solubility6.32E+004 mg/L (at 25 °C)TEWARI,YB ET AL. (1982)
logP0.88HANSCH,C ET AL. (1995)
pKa16.1 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility158.0 mg/mLALOGPS
logP0.84ALOGPS
logP0.81ChemAxon
logS0.33ALOGPS
pKa (Strongest Acidic)16.95ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.13 m3·mol-1ChemAxon
Polarizability9.21 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9975
Blood Brain Barrier+0.9671
Caco-2 permeable+0.7735
P-glycoprotein substrateNon-substrate0.6911
P-glycoprotein inhibitor INon-inhibitor0.9271
P-glycoprotein inhibitor IINon-inhibitor0.9763
Renal organic cation transporterNon-inhibitor0.9056
CYP450 2C9 substrateNon-substrate0.7943
CYP450 2D6 substrateNon-substrate0.8739
CYP450 3A4 substrateNon-substrate0.7518
CYP450 1A2 substrateNon-inhibitor0.5346
CYP450 2C9 inhibitorNon-inhibitor0.9197
CYP450 2D6 inhibitorNon-inhibitor0.9353
CYP450 2C19 inhibitorNon-inhibitor0.9112
CYP450 3A4 inhibitorNon-inhibitor0.9519
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9359
Ames testNon AMES toxic0.9323
CarcinogenicityNon-carcinogens0.5097
BiodegradationReady biodegradable0.9561
Rat acute toxicity1.6978 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.914
hERG inhibition (predictor II)Non-inhibitor0.9084
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-MSsplash10-052f-9000000000-f8337e5e053a4d17e4ed
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-610cf73e0b514e180dbd
GC-MS Spectrum - EI-BGC-MSsplash10-055f-9000000000-7e23cd40dde01cb89b6f
Mass Spectrum (Electron Ionization)MSsplash10-054o-9000000000-061591a78bc1cdeda799
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-052f-9000000000-69148177e3417cc669fd
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-052f-9000000000-7ebca2648ffd63942337
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-055f-9000000000-7e23cd40dde01cb89b6f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9000000000-53a465f38bad658bb673
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9145b21c5f3ae37774e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-686e7cdc50d3fda3a0ff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9000000000-53a465f38bad658bb673
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9145b21c5f3ae37774e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-686e7cdc50d3fda3a0ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-61d09b30d6a547d109fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-4d4d1c2159c658c4ee24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-2119b542a1efb8432d12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-61d09b30d6a547d109fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-4d4d1c2159c658c4ee24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-2119b542a1efb8432d12
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D 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:28885) / Fatty alcohols (LMFA05000109) / a primary alcohol (BUTANOL)

Targets

Kind
Protein
Organism
Pseudomonas paucimobilis
Pharmacological action
Unknown
General Function
Haloalkane dehalogenase activity
Specific Function
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substr...
Gene Name
linB
Uniprot ID
P51698
Uniprot Name
Haloalkane dehalogenase
Molecular Weight
33107.275 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]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:07