Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- S,R-Warfarin alcohol
- DrugBank Accession Number
- DB08736
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S,R-Warfarin alcohol (DB08736)
- Weight
- Average: 310.3438
Monoisotopic: 310.120509064 - Chemical Formula
- C19H18O4
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcalabrutinib The serum concentration of S,R-Warfarin alcohol can be increased when it is combined with Acalabrutinib. Acetaminophen The serum concentration of S,R-Warfarin alcohol can be increased when it is combined with Acetaminophen. Acetazolamide The serum concentration of S,R-Warfarin alcohol can be increased when it is combined with Acetazolamide. Adagrasib The serum concentration of S,R-Warfarin alcohol can be increased when it is combined with Adagrasib. Aldesleukin The serum concentration of S,R-Warfarin alcohol can be increased when it is combined with Aldesleukin. - Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 62GD2Z2LXM
- CAS number
- 40281-79-6
- InChI Key
- ZUJMMGHIYSAEOU-DOMZBBRYSA-N
- InChI
- InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
- IUPAC Name
- 4-hydroxy-3-[(1S)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one
- SMILES
- [H][C@](C)(O)C[C@@]([H])(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 54723704
- PubChem Substance
- 99445207
- ChemSpider
- 25059172
- BindingDB
- 50408930
- ZINC
- ZINC000003875291
Clinical Trials
- Clinical Trials
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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 0.0806 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.72 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 5.63 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 87.99 m3·mol-1 Chemaxon Polarizability 32.91 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9357 Blood Brain Barrier + 0.7079 Caco-2 permeable + 0.823 P-glycoprotein substrate Substrate 0.6669 P-glycoprotein inhibitor I Non-inhibitor 0.9258 P-glycoprotein inhibitor II Non-inhibitor 0.9071 Renal organic cation transporter Non-inhibitor 0.9088 CYP450 2C9 substrate Non-substrate 0.6966 CYP450 2D6 substrate Non-substrate 0.6558 CYP450 3A4 substrate Non-substrate 0.5759 CYP450 1A2 substrate Non-inhibitor 0.6267 CYP450 2C9 inhibitor Non-inhibitor 0.5648 CYP450 2D6 inhibitor Non-inhibitor 0.8659 CYP450 2C19 inhibitor Non-inhibitor 0.8784 CYP450 3A4 inhibitor Non-inhibitor 0.795 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8084 Ames test Non AMES toxic 0.8119 Carcinogenicity Non-carcinogens 0.9367 Biodegradation Not ready biodegradable 0.8445 Rat acute toxicity 4.0974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9233 hERG inhibition (predictor II) Non-inhibitor 0.9362
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-029x-5895000000-2fa0fc79b806ffd0f9d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01qc-0982000000-4c64ae66ad376dad871d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0149000000-4d1b62720ba969626edf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1920000000-dcbbaf992e9ffdec75a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-3492000000-9ac653de581ea4619876 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-2900000000-83eb0340fbe6bb462d03 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.39546 predictedDeepCCS 1.0 (2019) [M+H]+ 171.7765 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.33073 predictedDeepCCS 1.0 (2019)
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Binds water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs (Probable). Its main function is the regulation of the colloidal osmotic pressure of blood (Probable). Major zinc transporter in plasma, typically binds about 80% of all plasma zinc (PubMed:19021548). Major calcium and magnesium transporter in plasma, binds approximately 45% of circulating calcium and magnesium in plasma (By similarity). Potentially has more than two calcium-binding sites and might additionally bind calcium in a non-specific manner (By similarity). The shared binding site between zinc and calcium at residue Asp-273 suggests a crosstalk between zinc and calcium transport in the blood (By similarity). The rank order of affinity is zinc > calcium > magnesium (By similarity). Binds to the bacterial siderophore enterobactin and inhibits enterobactin-mediated iron uptake of E.coli from ferric transferrin, and may thereby limit the utilization of iron and growth of enteric bacteria such as E.coli (PubMed:6234017). Does not prevent iron uptake by the bacterial siderophore aerobactin (PubMed:6234017)
- Specific Function
- antioxidant activity
- Gene Name
- ALB
- Uniprot ID
- P02768
- Uniprot Name
- Albumin
- Molecular Weight
- 69365.94 Da
References
- 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 September 15, 2010 21:34 / Updated at June 12, 2020 16:52