R,S-Warfarin alcohol

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
R,S-Warfarin alcohol
Accession Number
DB08735
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
7FF8Z7G342
CAS number
37571-78-1
Weight
Average: 310.3438
Monoisotopic: 310.120509064
Chemical Formula
C19H18O4
InChI Key
ZUJMMGHIYSAEOU-SWLSCSKDSA-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+/m0/s1
IUPAC Name
4-hydroxy-3-[(1R,3S)-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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
6-Deoxyerythronolide BThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with 6-Deoxyerythronolide B.
7-ethyl-10-hydroxycamptothecinThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with 7-ethyl-10-hydroxycamptothecin.
AcalabrutinibThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with Acalabrutinib.
AcetaminophenThe metabolism of R,S-Warfarin alcohol can be increased when combined with Acetaminophen.
AcetazolamideThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with Acetazolamide.
AldesleukinThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with Aldesleukin.
AlimemazineThe metabolism of R,S-Warfarin alcohol can be increased when combined with Alimemazine.
AlpelisibThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with Alpelisib.
AminoglutethimideThe metabolism of R,S-Warfarin alcohol can be increased when combined with Aminoglutethimide.
AmiodaroneThe serum concentration of R,S-Warfarin alcohol can be increased when it is combined with Amiodarone.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

    Learn more
  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

    Learn more
  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

    Learn more
  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

    Learn more
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
54736486
PubChem Substance
99445206
ChemSpider
25059171
BindingDB
50408931

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0806 mg/mLALOGPS
logP2.59ALOGPS
logP2.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)5.63ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.99 m3·mol-1ChemAxon
Polarizability32.77 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9357
Blood Brain Barrier+0.7079
Caco-2 permeable+0.823
P-glycoprotein substrateSubstrate0.6669
P-glycoprotein inhibitor INon-inhibitor0.9258
P-glycoprotein inhibitor IINon-inhibitor0.9071
Renal organic cation transporterNon-inhibitor0.9088
CYP450 2C9 substrateNon-substrate0.6966
CYP450 2D6 substrateNon-substrate0.6558
CYP450 3A4 substrateNon-substrate0.5759
CYP450 1A2 substrateNon-inhibitor0.6267
CYP450 2C9 inhibitorNon-inhibitor0.5648
CYP450 2D6 inhibitorNon-inhibitor0.8659
CYP450 2C19 inhibitorNon-inhibitor0.8784
CYP450 3A4 inhibitorNon-inhibitor0.795
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8084
Ames testNon AMES toxic0.8119
CarcinogenicityNon-carcinogens0.9367
BiodegradationNot ready biodegradable0.8445
Rat acute toxicity4.0974 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9233
hERG inhibition (predictor II)Non-inhibitor0.9362
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Hydroxycoumarins
Direct Parent
4-hydroxycoumarins
Alternative Parents
1-benzopyrans / Pyranones and derivatives / Benzene and substituted derivatives / Vinylogous acids / Heteroaromatic compounds / Secondary alcohols / Lactones / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
Substituents
4-hydroxycoumarin / Benzopyran / 1-benzopyran / Pyranone / Monocyclic benzene moiety / Pyran / Benzenoid / Heteroaromatic compound / Vinylogous acid / Lactone
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Carriers

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Toxic substance binding
Specific Function
Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloid...
Gene Name
ALB
Uniprot ID
P02768
Uniprot Name
Serum albumin
Molecular Weight
69365.94 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on June 04, 2019 07:02