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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyMethallenestril
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- Methallenestril
- Accession Number
- DB13143
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for Methallenestril (DB13143)
- Synonyms
- b-ethyl-6-methoxy-a,a-dimethyl-2-naphthalenepropionic acid
- International/Other Brands
- Vallestril
- Categories
- UNII
- XL025389JS
- CAS number
- 517-18-0
- Weight
- Average: 286.371
Monoisotopic: 286.156894568 - Chemical Formula
- C18H22O3
- InChI Key
- KHLJKRBMZVNZOC-MRXNPFEDSA-N
- InChI
- InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1
- IUPAC Name
- (3R)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
- SMILES
- CC[C@H](C1=CC=C2C=C(OC)C=CC2=C1)C(C)(C)C(O)=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
Drug Interaction (R)-warfarin Methallenestril may decrease the anticoagulant activities of (R)-warfarin. (S)-Warfarin Methallenestril may decrease the anticoagulant activities of (S)-Warfarin. 3,5-diiodothyropropionic acid The therapeutic efficacy of 3,5-diiodothyropropionic acid can be decreased when used in combination with Methallenestril. 4-hydroxycoumarin Methallenestril may decrease the anticoagulant activities of 4-hydroxycoumarin. Abaloparatide The therapeutic efficacy of Abaloparatide can be decreased when used in combination with Methallenestril. Abciximab Methallenestril may decrease the anticoagulant activities of Abciximab. Abituzumab Methallenestril may increase the thrombogenic activities of Abituzumab. Aceclofenac Aceclofenac may increase the thrombogenic activities of Methallenestril. Acenocoumarol Methallenestril may decrease the anticoagulant activities of Acenocoumarol. Acetylsalicylic acid Methallenestril may decrease the anticoagulant activities of Acetylsalicylic acid. - Food Interactions
- Not Available
References
- General References
- Not Available
- External Links
- PubChem Compound
- 59084697
- PubChem Substance
- 347829260
- ChemSpider
- 34995295
- Wikipedia
- Methallenestril
- ATC Codes
- G03CC03 — Methallenestril
- G03CC — Estrogens, combinations with other drugs
- G03C — ESTROGENS
- G03 — SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
- G — GENITO URINARY SYSTEM AND SEX HORMONES
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 0.00102 mg/mL ALOGPS logP 4.69 ALOGPS logP 4.72 ChemAxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.53 ChemAxon pKa (Strongest Basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 46.53 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 83.11 m3·mol-1 ChemAxon Polarizability 32.23 Å3 ChemAxon Number of Rings 2 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
- Not Available
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
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- Anisoles / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Naphthalene / Phenol ether / Anisole / Alkyl aryl ether / Monocarboxylic acid or derivatives / Ether / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
Drug created on November 04, 2016 15:36 / Updated on November 02, 2018 07:34