Identification
- Generic Name
- 1,3-Propanediol
- DrugBank Accession Number
- DB02774
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 76.0944
Monoisotopic: 76.0524295 - Chemical Formula
- C3H8O2
- Synonyms
- 1,3-Dihydroxypropane
- 1,3-propylene glycol
- 2-(hydroxymethyl)ethanol
- beta-Propylene glycol
- Propane-1,3-diol
- Trimethylene glycol
- β-propylene glycol
- External IDs
- NSC-65426
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHaloalkane dehalogenase Not Available Pseudomonas paucimobilis UADP-ribosylation factor 1 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.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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Over the Counter Products
Name Dosage Strength Route Labeller Marketing Start Marketing End Region Image Coupling Chamomile Relax Premium massagelotion Lotion 2 g/100g Topical ACE PHARMACEUTICAL CO LTD 2022-01-13 Not applicable US Coupling Lavender Relax Premium massagelotion Lotion 2 g/100g Topical ACE PHARMACEUTICAL CO LTD 2022-01-13 Not applicable US Second 20 Y-ZONE Serum Liquid 2 g/100g Topical ACE PHARMACEUTICAL CO LTD 2022-01-13 Not applicable US - Unapproved/Other Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Coupling Chamomile Relax Premium massagelotion 1,3-Propanediol (2 g/100g) Lotion Topical ACE PHARMACEUTICAL CO LTD 2022-01-13 Not applicable US Coupling Lavender Relax Premium massagelotion 1,3-Propanediol (2 g/100g) Lotion Topical ACE PHARMACEUTICAL CO LTD 2022-01-13 Not applicable US Second 20 Y-ZONE Serum 1,3-Propanediol (2 g/100g) Liquid Topical ACE PHARMACEUTICAL CO LTD 2022-01-13 Not applicable US
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
- propane-1,3-diols (CHEBI:16109) / a small molecule (CPD-347)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5965N8W85T
- CAS number
- 504-63-2
- InChI Key
- YPFDHNVEDLHUCE-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
- IUPAC Name
- propane-1,3-diol
- SMILES
- OCCCO
References
- Synthesis Reference
Dietrich Arntz, Norbert Wiegand, "Method for the production of 1,3-propandiol." U.S. Patent US5171898, issued May, 1991.
US5171898- General References
- Not Available
- External Links
- KEGG Compound
- C02457
- PubChem Compound
- 10442
- PubChem Substance
- 46508942
- ChemSpider
- 13839553
- 1363030
- ChEBI
- 16109
- ChEMBL
- CHEMBL379652
- ZINC
- ZINC000001529437
- PDBe Ligand
- PDO
- Wikipedia
- 1,3-Propanediol
- PDB Entries
- 1d07 / 1iz8 / 1mr3 / 1nai / 1zv9 / 2o2i / 2ymt / 3fnk / 3l8q / 4bcx … show 45 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Lotion Topical 2 g/100g Liquid Topical 2 g/100g - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 859.0 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.1 Chemaxon logS 1.05 ALOGPS pKa (Strongest Acidic) 15.6 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 19.42 m3·mol-1 Chemaxon Polarizability 8.15 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9392 Blood Brain Barrier + 0.8021 Caco-2 permeable - 0.5053 P-glycoprotein substrate Non-substrate 0.7765 P-glycoprotein inhibitor I Non-inhibitor 0.9345 P-glycoprotein inhibitor II Non-inhibitor 0.9308 Renal organic cation transporter Non-inhibitor 0.8877 CYP450 2C9 substrate Non-substrate 0.8584 CYP450 2D6 substrate Non-substrate 0.8753 CYP450 3A4 substrate Non-substrate 0.8032 CYP450 1A2 substrate Non-inhibitor 0.6856 CYP450 2C9 inhibitor Non-inhibitor 0.9298 CYP450 2D6 inhibitor Non-inhibitor 0.9553 CYP450 2C19 inhibitor Non-inhibitor 0.9226 CYP450 3A4 inhibitor Non-inhibitor 0.9505 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9385 Ames test Non AMES toxic 0.7066 Carcinogenicity Non-carcinogens 0.6187 Biodegradation Ready biodegradable 0.8591 Rat acute toxicity 1.7183 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8656 hERG inhibition (predictor II) Non-inhibitor 0.9458
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - GC-MS (2 TMS) GC-MS splash10-00lr-2900000000-0e567dbe8fe1b032ef75 Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-057i-9000000000-8a78b7d323abef680fac GC-MS Spectrum - EI-B GC-MS splash10-057i-9000000000-32874f2605e2fa74ff9d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets

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1. DetailsHaloalkane dehalogenase
- 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
2. DetailsADP-ribosylation factor 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein activity
- Specific Function
- GTP-binding protein that functions as an allosteric activator of the cholera toxin catalytic subunit, an ADP-ribosyltransferase. Involved in protein trafficking among different compartments. Modula...
- Gene Name
- ARF1
- Uniprot ID
- P84077
- Uniprot Name
- ADP-ribosylation factor 1
- Molecular Weight
- 20696.62 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 June 12, 2020 16:52