NAV

Propyl alcohol

Identification

Summary

Propyl alcohol is an antiseptic and disinfectant used in a variety of clinical and domestic settings.

Generic Name
Propyl alcohol
DrugBank Accession Number
DB03175
Background

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

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 60.095
Monoisotopic: 60.057514878
Chemical Formula
C3H8O
Synonyms
  • 1-propanol
  • 1-proponol
  • N-propanol
  • N-propyl alcohol
  • Propanol
External IDs
  • FEMA NO. 2928
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Pharmacology

Indication

Not Available

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Associated Therapies
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozyme CNot AvailableHumans
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
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Toxicity

Not Available

Pathways
PathwayCategory
Sulfite Oxidase DeficiencyDisease
Sulfate/Sulfite MetabolismMetabolic
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
(Fruli) Hand Antiseptic Rinse Free GelPropyl alcohol (11 mg/100mL) + Ethanol (66 mL/100mL)GelTopicalShandong Zhuojian Medical Technology Co., Ltd.2020-05-01Not applicableUS flag
Aoliben ZHUSHI hand sanitizer gelPropyl alcohol (40.18 g/500mL) + Ethanol (320 mL/500mL)GelTopicalShandong Zhushi Pharmaceutical Group Co., Ltd2020-09-14Not applicableUS flag
Aoliben ZHUSHI hand sanitizer gelPropyl alcohol (80.36 g/1000mL) + Ethanol (640 mL/1000mL)GelTopicalShandong Zhushi Pharmaceutical Group Co., Ltd2020-09-14Not applicableUS flag
Aseptoderm Pur Lösung zur Anwendung auf der HautPropyl alcohol (14.3 g/100g) + Isopropyl alcohol (63.14 g/100g)SolutionTopicalDr. Schumacher Gmb H2007-05-30Not applicableAustria flag
DESMANOLPropyl alcohol (32 g/100g) + Chlorhexidine gluconate (0.8 % w/w) + Isopropyl alcohol (21 g/100g)SolutionCutaneousSCHULKE & MAYR (ASIA) SDN BHD2020-09-082021-12-12Malaysia flag

Categories

ATC Codes
D08AX03 — PropanolD08AX53 — Propanol, combinations
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
propan-1-ols (CHEBI:28831) / Fatty alcohols (LMFA05000101) / a primary alcohol, a short-chain alcohol (PROPANOL)
Affected organisms
Not Available

Chemical Identifiers

UNII
96F264O9SV
CAS number
71-23-8
InChI Key
BDERNNFJNOPAEC-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
IUPAC Name
propan-1-ol
SMILES
CCCO

References

General References
Not Available
Human Metabolome Database
HMDB0000820
KEGG Compound
C05979
PubChem Compound
1031
PubChem Substance
46507424
ChemSpider
1004
RxNav
1362872
ChEBI
28831
ChEMBL
CHEMBL14687
ZINC
ZINC000000895969
PDBe Ligand
POL
Wikipedia
Propanol
PDB Entries
1al4 / 1jse / 1oog / 2q1p / 2wo1 / 2wsb / 2xkl / 3cl1 / 3dwq / 3mhe …
show 77 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4CompletedPreventionBacteremia / Bacterial Infections / Catheter-Associated Infections / Central Venous Catheterization1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
GelTopical
GelExtracorporeal
SolutionTopical
SolutionCutaneous
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-MSsplash10-01u3-9000000000-a356816d910101b714f8
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/MSsplash10-0006-9000000000-e7d63baa64a55e55c08c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e7d63baa64a55e55c08c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9a2b4313b9f30e979fd2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-26053b2d50e363bbd3ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-09904b9d27c96cf7f55d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b66a058a916e1a3175b9
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
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-98.3091216
predicted
DarkChem Lite v0.1.0
[M-H]-98.3244216
predicted
DarkChem Lite v0.1.0
[M-H]-98.3244216
predicted
DarkChem Lite v0.1.0
[M-H]-98.3809216
predicted
DarkChem Lite v0.1.0
[M-H]-118.334755
predicted
DeepCCS 1.0 (2019)
[M+H]+99.0787216
predicted
DarkChem Lite v0.1.0
[M+H]+99.3010216
predicted
DarkChem Lite v0.1.0
[M+H]+99.0330216
predicted
DarkChem Lite v0.1.0
[M+H]+99.0089216
predicted
DarkChem Lite v0.1.0
[M+H]+120.23017
predicted
DeepCCS 1.0 (2019)
[M+Na]+98.2279216
predicted
DarkChem Lite v0.1.0
[M+Na]+98.4575216
predicted
DarkChem Lite v0.1.0
[M+Na]+98.4138216
predicted
DarkChem Lite v0.1.0
[M+Na]+98.3870216
predicted
DarkChem Lite v0.1.0
[M+Na]+128.34898
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Details1. Lysozyme C
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at October 06, 2020 17:43