Identification
- Generic Name
- (S)-butane-1,3-diol
- DrugBank Accession Number
- DB02202
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (S)-butane-1,3-diol (DB02202)
- Weight
- Average: 90.121
Monoisotopic: 90.068079564 - Chemical Formula
- C4H10O2
- Synonyms
- (S)-(+)-Butane-1,3-diol
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Secondary alcohols
- Alternative Parents
- Primary alcohols / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Primary alcohol / Secondary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- butane-1,3-diol (CHEBI:52688)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 24621-61-2
- InChI Key
- PUPZLCDOIYMWBV-BYPYZUCNSA-N
- InChI
- InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
- IUPAC Name
- (3S)-butane-1,3-diol
- SMILES
- C[C@H](O)CCO
References
- Synthesis Reference
Akinobu Matsuyama, Yoshinori Kobayashi, "Process for producing optically active 1,3-butanediol." U.S. Patent US5336619, issued January, 1989.
US5336619- General References
- Not Available
- External Links
- PubChem Compound
- 446973
- PubChem Substance
- 46505398
- ChemSpider
- 394191
- ChEBI
- 52688
- ChEMBL
- CHEMBL1231501
- ZINC
- ZINC000001867144
- PDBe Ligand
- BU2
- PDB Entries
- 1lol / 2rfm / 3i4z / 3kaz / 3t2z / 4mly / 4ttr / 4w50 / 5eky / 5i3t … show 6 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
Property Value Source melting point (°C) <-50 °C PhysProp boiling point (°C) 207.5 °C PhysProp water solubility 1E+006 mg/L (at 25 °C) RIDDICK,JA ET AL. (1986) pKa 15.1 (at 25 °C) RIDDICK,JA ET AL (1986) - Predicted Properties
Property Value Source Water Solubility 742.0 mg/mL ALOGPS logP -0.59 ALOGPS logP -0.73 Chemaxon logS 0.92 ALOGPS pKa (Strongest Acidic) 15.41 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 23.84 m3·mol-1 Chemaxon Polarizability 9.97 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 + 0.9908 Blood Brain Barrier + 0.9037 Caco-2 permeable + 0.5724 P-glycoprotein substrate Non-substrate 0.6708 P-glycoprotein inhibitor I Non-inhibitor 0.9123 P-glycoprotein inhibitor II Non-inhibitor 0.8958 Renal organic cation transporter Non-inhibitor 0.8868 CYP450 2C9 substrate Non-substrate 0.8073 CYP450 2D6 substrate Non-substrate 0.8439 CYP450 3A4 substrate Non-substrate 0.713 CYP450 1A2 substrate Non-inhibitor 0.5422 CYP450 2C9 inhibitor Non-inhibitor 0.917 CYP450 2D6 inhibitor Non-inhibitor 0.9044 CYP450 2C19 inhibitor Non-inhibitor 0.8806 CYP450 3A4 inhibitor Non-inhibitor 0.9135 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9078 Ames test Non AMES toxic 0.8505 Carcinogenicity Non-carcinogens 0.639 Biodegradation Ready biodegradable 0.9733 Rat acute toxicity 0.7164 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8909 hERG inhibition (predictor II) Non-inhibitor 0.9171
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 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52