F-Loop of Vitamin B12
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Identification
- Generic Name
- F-Loop of Vitamin B12
- DrugBank Accession Number
- DB02576
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 76.1176
Monoisotopic: 76.076238947 - Chemical Formula
- C3H10NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethylaspartate mutase S chain Not Available Clostridium tetanomorphum - 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 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- 1,2-aminoalcohols
- Alternative Parents
- Secondary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic cation / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UE40BY1BZW
- CAS number
- 78-96-6
- InChI Key
- HXKKHQJGJAFBHI-VKHMYHEASA-O
- InChI
- InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1
- IUPAC Name
- (2S)-2-hydroxypropan-1-aminium
- SMILES
- C[C@H](O)C[NH3+]
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
Property Value Source melting point (°C) 24-26 °C PhysProp boiling point (°C) 160 °C PhysProp water solubility 1E+006 mg/L K-O CHEM ENCYCL 4th ed 2:3 (1992) logP -0.96 HANSCH,C ET AL. (1995) pKa 9.94 (at 10 °C) PERRIN,DD (1972) - Predicted Properties
Property Value Source Water Solubility 99.9 mg/mL ALOGPS logP -2.7 ALOGPS logP -0.9 Chemaxon logS -0.05 ALOGPS pKa (Strongest Acidic) 15.3 Chemaxon pKa (Strongest Basic) 9.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 47.87 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 31.92 m3·mol-1 Chemaxon Polarizability 8.77 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 + 0.7833 Blood Brain Barrier + 0.6825 Caco-2 permeable - 0.5986 P-glycoprotein substrate Non-substrate 0.6691 P-glycoprotein inhibitor I Non-inhibitor 0.9597 P-glycoprotein inhibitor II Non-inhibitor 0.8707 Renal organic cation transporter Non-inhibitor 0.9246 CYP450 2C9 substrate Non-substrate 0.8146 CYP450 2D6 substrate Non-substrate 0.7812 CYP450 3A4 substrate Non-substrate 0.7755 CYP450 1A2 substrate Non-inhibitor 0.8993 CYP450 2C9 inhibitor Non-inhibitor 0.9392 CYP450 2D6 inhibitor Non-inhibitor 0.8657 CYP450 2C19 inhibitor Non-inhibitor 0.9277 CYP450 3A4 inhibitor Non-inhibitor 0.965 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9415 Ames test AMES toxic 0.5863 Carcinogenicity Non-carcinogens 0.555 Biodegradation Ready biodegradable 0.9452 Rat acute toxicity 1.8894 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7738 hERG inhibition (predictor II) Non-inhibitor 0.8804
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9000000000-37aad786b5eb4f970887 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]- 120.52209 predictedDeepCCS 1.0 (2019) [M+H]+ 122.4175 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.3459 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethylaspartate mutase S chain
- Kind
- Protein
- Organism
- Clostridium tetanomorphum
- Pharmacological action
- Unknown
- General Function
- Methylaspartate mutase activity
- Specific Function
- Catalyzes the carbon skeleton rearrangement of L-glutamate to L-threo-3-methylaspartate ((2S,3S)-3-methylaspartate).
- Gene Name
- glmS
- Uniprot ID
- Q05488
- Uniprot Name
- Glutamate mutase sigma subunit
- Molecular Weight
- 14747.8 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43