(S)-propane-1,2-diol
Identification
- Name
- (S)-propane-1,2-diol
- Accession Number
- DB04349
- Description
(S)-propane-1,2-diol is a clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 76.0944
Monoisotopic: 76.0524295 - Chemical Formula
- C3H8O2
- Synonyms
- (S)-1,2-Propanediol
- (S)-propane-1,2-diol
- (S)-Propylene glycol
- S-1,2-Propanediol
Pharmacology
- Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset
- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UIsocitrate dehydrogenase [NADP] Not Available Bacillus subtilis (strain 168) USigma factor SigB regulation protein RsbQ Not Available Bacillus subtilis (strain 168) - 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
- Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data
- Toxicity
- Not Available
- Affected organisms
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- 1,2-diols
- Alternative Parents
- Secondary alcohols / Primary alcohols / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Aliphatic acyclic compound / Hydrocarbon derivative / Primary alcohol / Secondary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- propane-1,2-diol (CHEBI:29002)
Chemical Identifiers
- UNII
- 942194N4TD
- CAS number
- 4254-15-3
- InChI Key
- DNIAPMSPPWPWGF-VKHMYHEASA-N
- InChI
- InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
- IUPAC Name
- (2S)-propane-1,2-diol
- SMILES
- C[C@H](O)CO
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0006213
- KEGG Compound
- C02917
- PubChem Compound
- 439846
- PubChem Substance
- 46508427
- ChemSpider
- 388890
- 1663407
- ChEBI
- 29002
- ZINC
- ZINC000000895316
- PDBe Ligand
- PGO
- Wikipedia
- Propylene_glycol
- PDB Entries
- 1dio / 1ds1 / 1eex / 1egm / 1egv / 1evu / 1ex0 / 1hhy / 1hqs / 1iwp … show 139 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 952.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.79 ChemAxon logS 1.1 ALOGPS pKa (Strongest Acidic) 14.47 ChemAxon pKa (Strongest Basic) -2.9 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 1 ChemAxon Refractivity 18.97 m3·mol-1 ChemAxon Polarizability 8.01 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 + 0.9832 Blood Brain Barrier + 0.7184 Caco-2 permeable - 0.6594 P-glycoprotein substrate Non-substrate 0.7162 P-glycoprotein inhibitor I Non-inhibitor 0.9157 P-glycoprotein inhibitor II Non-inhibitor 0.944 Renal organic cation transporter Non-inhibitor 0.9401 CYP450 2C9 substrate Non-substrate 0.832 CYP450 2D6 substrate Non-substrate 0.8739 CYP450 3A4 substrate Non-substrate 0.7434 CYP450 1A2 substrate Non-inhibitor 0.7858 CYP450 2C9 inhibitor Non-inhibitor 0.9388 CYP450 2D6 inhibitor Non-inhibitor 0.9526 CYP450 2C19 inhibitor Non-inhibitor 0.8969 CYP450 3A4 inhibitor Non-inhibitor 0.9599 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.958 Ames test Non AMES toxic 0.9132 Carcinogenicity Carcinogens 0.5 Biodegradation Ready biodegradable 0.9505 Rat acute toxicity 0.6112 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9568 hERG inhibition (predictor II) Non-inhibitor 0.9008
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-0a1a58ae50ca7bfbc92f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-9000000000-4f58eaf424aa13185ca2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-d0e5def95a7a7879dc71 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-5bf5d9d3c7cf604af9a3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-9000000000-ea5b27ac0cc585591f63 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-ecc48f7be3304c6cc1e0
Targets

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- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Nad binding
- Specific Function
- Not Available
- Gene Name
- icd
- Uniprot ID
- P39126
- Uniprot Name
- Isocitrate dehydrogenase [NADP]
- Molecular Weight
- 46417.39 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. [PubMed:17139284]
- 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]
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Positive regulator required for energy stress activation of the sigma-B transcription factor. Could be required for RsbP phosphatase activity.
- Gene Name
- rsbQ
- Uniprot ID
- O07015
- Uniprot Name
- Sigma factor SigB regulation protein RsbQ
- Molecular Weight
- 30019.91 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. [PubMed:17139284]
- 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 13:24 / Updated on June 12, 2020 16:52