Identification
- Generic Name
- 2-Cyclopropylmethylenepropanal
- DrugBank Accession Number
- DB03736
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Cyclopropylmethylenepropanal (DB03736)
- Weight
- Average: 112.1696
Monoisotopic: 112.088815006 - Chemical Formula
- C7H12O
- 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
Target Actions Organism URenin Not Available Humans - 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.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 organic oxides. These are organic compounds containing an oxide group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxides
- Sub Class
- Not Available
- Direct Parent
- Organic oxides
- Alternative Parents
- Hydrocarbon derivatives / Aldehydes
- Substituents
- Aldehyde / Aliphatic homomonocyclic compound / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organooxygen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NOQCSSAEKDLHCI-LURJTMIESA-N
- InChI
- InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1
- IUPAC Name
- (2S)-3-cyclopropyl-2-methylpropanal
- SMILES
- [H][C@](C)(CC1CC1)C=O
References
- General References
- Not Available
- External Links
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 1.98 mg/mL ALOGPS logP 2.29 ALOGPS logP 1.57 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 18.02 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 32.87 m3·mol-1 Chemaxon Polarizability 13.13 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9895 Blood Brain Barrier + 0.9896 Caco-2 permeable + 0.8032 P-glycoprotein substrate Non-substrate 0.7151 P-glycoprotein inhibitor I Non-inhibitor 0.9356 P-glycoprotein inhibitor II Non-inhibitor 0.8861 Renal organic cation transporter Non-inhibitor 0.8907 CYP450 2C9 substrate Non-substrate 0.7849 CYP450 2D6 substrate Non-substrate 0.8645 CYP450 3A4 substrate Non-substrate 0.7527 CYP450 1A2 substrate Non-inhibitor 0.6413 CYP450 2C9 inhibitor Non-inhibitor 0.9237 CYP450 2D6 inhibitor Non-inhibitor 0.9607 CYP450 2C19 inhibitor Non-inhibitor 0.9406 CYP450 3A4 inhibitor Non-inhibitor 0.9857 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9031 Ames test Non AMES toxic 0.8418 Carcinogenicity Non-carcinogens 0.5357 Biodegradation Ready biodegradable 0.6021 Rat acute toxicity 1.9638 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9103 hERG inhibition (predictor II) Non-inhibitor 0.9246
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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of b...
- Gene Name
- REN
- Uniprot ID
- P00797
- Uniprot Name
- Renin
- Molecular Weight
- 45057.125 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. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52