1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene
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Identification
- Generic Name
- 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene
- DrugBank Accession Number
- DB01789
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 159.183
Monoisotopic: 159.089543287 - Chemical Formula
- C7H13NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclomaltodextrin glucanotransferase Not Available Bacillus circulans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BMZJPVSGERKRHP-ACZMJKKPSA-N
- InChI
- InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
- IUPAC Name
- (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
- SMILES
- [H][C@]1(N)C=C(CO)C[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287612
- PubChem Substance
- 46506516
- ChemSpider
- 4449942
- ZINC
- ZINC000033821184
- PDBe Ligand
- ADH
- PDB Entries
- 1a47 / 1dtu / 1kck / 2dij
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 293.0 mg/mL ALOGPS logP -1.9 ALOGPS logP -2.2 Chemaxon logS 0.26 ALOGPS pKa (Strongest Acidic) 13.43 Chemaxon pKa (Strongest Basic) 8.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40.68 m3·mol-1 Chemaxon Polarizability 16.37 Å3 Chemaxon Number of Rings 1 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 + 0.9304 Blood Brain Barrier - 0.9659 Caco-2 permeable - 0.678 P-glycoprotein substrate Non-substrate 0.6948 P-glycoprotein inhibitor I Non-inhibitor 0.8365 P-glycoprotein inhibitor II Non-inhibitor 0.9354 Renal organic cation transporter Non-inhibitor 0.9206 CYP450 2C9 substrate Non-substrate 0.8464 CYP450 2D6 substrate Non-substrate 0.8201 CYP450 3A4 substrate Non-substrate 0.6938 CYP450 1A2 substrate Non-inhibitor 0.7894 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9018 CYP450 2C19 inhibitor Non-inhibitor 0.8911 CYP450 3A4 inhibitor Non-inhibitor 0.9774 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9105 Ames test Non AMES toxic 0.6615 Carcinogenicity Non-carcinogens 0.9453 Biodegradation Ready biodegradable 0.7629 Rat acute toxicity 1.6692 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9372 hERG inhibition (predictor II) Non-inhibitor 0.9033
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9500000000-f559d929d544dfb2e8c6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0096-0900000000-413b9eb827b84a34a488 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-1db97ce63c9cabdd2c56 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-bb246365624d4c463445 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0abc-3900000000-6f0bac865d6f0b5648ce Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ko-9000000000-4870d290b27309a1d825 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-b1c5dca686c1ca82e70c 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]- 138.63551 predictedDeepCCS 1.0 (2019) [M+H]+ 140.73593 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.12543 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclomaltodextrin glucanotransferase
- Kind
- Protein
- Organism
- Bacillus circulans
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P30920
- Uniprot Name
- Cyclomaltodextrin glucanotransferase
- Molecular Weight
- 78046.265 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52