Propyl alcohol

Identification

Name
Propyl alcohol
Accession Number
DB03175  (EXPT02630)
Type
Small Molecule
Groups
Experimental
Description

A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate.

Structure
Thumb
Synonyms
  • 1-propanol
  • 1-proponol
  • N-propanol
  • N-propyl alcohol
  • Propanol
External IDs
FEMA NO. 2928
Categories
Not Available
UNII
96F264O9SV
CAS number
71-23-8
Weight
Average: 60.095
Monoisotopic: 60.057514878
Chemical Formula
C3H8O
InChI Key
BDERNNFJNOPAEC-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
IUPAC Name
propan-1-ol
SMILES
CCCO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozyme CNot 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
Sulfate/Sulfite MetabolismMetabolic
Sulfite oxidase deficiencyDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB00820
KEGG Compound
C05979
PubChem Compound
1031
PubChem Substance
46507424
ChemSpider
1004
ChEBI
28831
ChEMBL
CHEMBL14687
HET
POL
PDB Entries
1al4 / 1jse / 1oog / 2q1p / 2wo1 / 2wsb / 2xkl / 3cl1 / 3dwq / 3mhe
show 59 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)-126.1 °CPhysProp
boiling point (°C)97.2 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)RIDDICK,JA ET AL. (1986)
logP0.25HANSCH,C ET AL. (1995)
pKa16.1SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility391.0 mg/mLALOGPS
logP0.21ALOGPS
logP0.36ChemAxon
logS0.81ALOGPS
pKa (Strongest Acidic)16.85ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.53 m3·mol-1ChemAxon
Polarizability7.23 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.963
Caco-2 permeable+0.7733
P-glycoprotein substrateNon-substrate0.7569
P-glycoprotein inhibitor INon-inhibitor0.9191
P-glycoprotein inhibitor IINon-inhibitor0.9591
Renal organic cation transporterNon-inhibitor0.918
CYP450 2C9 substrateNon-substrate0.7897
CYP450 2D6 substrateNon-substrate0.9117
CYP450 3A4 substrateNon-substrate0.7558
CYP450 1A2 substrateNon-inhibitor0.6801
CYP450 2C9 inhibitorNon-inhibitor0.9407
CYP450 2D6 inhibitorNon-inhibitor0.9583
CYP450 2C19 inhibitorNon-inhibitor0.9146
CYP450 3A4 inhibitorNon-inhibitor0.9594
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9351
Ames testNon AMES toxic0.9133
CarcinogenicityCarcinogens 0.6056
BiodegradationReady biodegradable0.9558
Rat acute toxicity1.5381 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8767
hERG inhibition (predictor II)Non-inhibitor0.9166
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-MSsplash10-001i-9000000000-b16d56b3c4fc95e00c56
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-425940a0b79c32c50c90
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-6013791cdd19a27be85c
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-cdf3b05a292d7d658a6f
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-03di-9000000000-8e60a750ac016bf5f9f7
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-03dl-9000000000-17658e49fed270452ed4
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-03dl-9000000000-10c2ef6f2c375973e1a9
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-001i-9000000000-b16d56b3c4fc95e00c56
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-001i-9000000000-16b5a3548bcbe12e38bb
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-001i-9000000000-6013791cdd19a27be85c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-06ef5e8e7805851d0737
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-03159cae015c86b655e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-db45d3e7d2ae1653f76e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9517aa42fced76eff1d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-f78c10cac4b60ad41988
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fb6c8a2550ff427023d8
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
propan-1-ols (CHEBI:28831) / Fatty alcohols (LMFA05000101) / a primary alcohol, a short-chain alcohol (PROPANOL)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
Gene Name
LYZ
Uniprot ID
P61626
Uniprot Name
Lysozyme C
Molecular Weight
16536.885 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 09, 2017 03:24