(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol
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Identification
- Generic Name
- (2s,3r)-1-Amino-2-Methylbutane-2,3-Diol
- DrugBank Accession Number
- DB02847
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 119.1622
Monoisotopic: 119.094628665 - Chemical Formula
- C5H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
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- 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 1,3-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 C3 atom.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- 1,3-aminoalcohols
- Alternative Parents
- Tertiary alcohols / Secondary alcohols / 1,2-diols / 1,2-aminoalcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / 1,2-diol / 1,3-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CNLUNMTZBAHKFI-UHNVWZDZSA-N
- InChI
- InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1
- IUPAC Name
- (2S,3R)-1-amino-2-methylbutane-2,3-diol
- SMILES
- [H][C@](C)(O)[C@@](C)(O)CN
References
- General References
- Not Available
- External Links
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 585.0 mg/mL ALOGPS logP -0.93 ALOGPS logP -1.2 Chemaxon logS 0.69 ALOGPS pKa (Strongest Acidic) 13.61 Chemaxon pKa (Strongest Basic) 9.27 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 31.23 m3·mol-1 Chemaxon Polarizability 12.84 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 + 0.9647 Blood Brain Barrier + 0.5192 Caco-2 permeable - 0.6553 P-glycoprotein substrate Non-substrate 0.5489 P-glycoprotein inhibitor I Non-inhibitor 0.8693 P-glycoprotein inhibitor II Non-inhibitor 0.9248 Renal organic cation transporter Non-inhibitor 0.9424 CYP450 2C9 substrate Non-substrate 0.8754 CYP450 2D6 substrate Non-substrate 0.6706 CYP450 3A4 substrate Non-substrate 0.7251 CYP450 1A2 substrate Non-inhibitor 0.881 CYP450 2C9 inhibitor Non-inhibitor 0.9188 CYP450 2D6 inhibitor Non-inhibitor 0.8585 CYP450 2C19 inhibitor Non-inhibitor 0.9089 CYP450 3A4 inhibitor Non-inhibitor 0.9434 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9524 Ames test Non AMES toxic 0.7656 Carcinogenicity Non-carcinogens 0.7069 Biodegradation Not ready biodegradable 0.677 Rat acute toxicity 1.4865 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9807 hERG inhibition (predictor II) Non-inhibitor 0.853
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0089-9000000000-6ce29541ed6fb0e99a5b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-9100000000-2aa41548891e7e0c2e53 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-de659de8a5014228d263 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-160447e29a829f8ce405 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-9700000000-9412742d5651c59ca9ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-0cf74652ed42fc974aa1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-4a172f188694802ba8ad 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]- 127.47567 predictedDeepCCS 1.0 (2019) [M+H]+ 129.79095 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.04504 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52